Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
#"Progress (%)" "Step" "Potential Energy (kJ/mole)" "Temperature (K)" "Speed (ns/day)" "Time Remaining"
1.0% 1 -27.474660178767518 115.035113592931 0 --
2.0% 2 -27.45059884738951 114.39342886097216 32.5 0:00
3.0% 3 -27.41061216194536 113.3268375624496 32.2 0:00
4.0% 4 -27.35590700448169 111.86752629117798 32.7 0:00
5.0% 5 -27.288076513271054 110.05798027044592 31.6 0:00
6.0% 6 -27.209045589159317 107.949531792007 30.6 0:00
7.0% 7 -27.12100477339207 105.60059882132188 30.1 0:00
8.0% 8 -27.0263357968824 103.07470148109782 29.4 0:00
9.0% 9 -26.927532390410583 100.43835186603883 29.7 0:00
10.0% 10 -26.827119968412575 97.75891331601973 30.1 0:00
11.0% 11 -26.72757758305361 95.10251959688054 29.8 0:00
12.0% 12 -26.63126513866384 92.53213368476442 30 0:00
13.0% 13 -26.540358319623127 90.10581161519112 30.2 0:00
14.0% 14 -26.456793080200914 87.87522080403174 29.9 0:00
15.0% 15 -26.38222092975946 85.8844458899697 30.2 0:00
16.0% 16 -26.31797566698817 84.16909970735347 29.9 0:00
17.0% 17 -26.265051704132535 82.75574332212668 30.1 0:00
18.0% 18 -26.224093693861334 81.66160761792688 29.5 0:00
19.0% 19 -26.195396832015955 80.89459983328139 29.6 0:00
20.0% 20 -26.17891695394031 80.45357159426385 29.8 0:00
21.0% 21 -26.174289359042653 80.32882006423229 29.6 0:00
22.0% 22 -26.180855173655274 80.50279047351691 29 0:00
23.0% 23 -26.19769398230547 80.95094613161567 28.6 0:00
24.0% 24 -26.223661410745752 81.64277075951988 28.9 0:00
25.0% 25 -26.25743032278632 82.54286740394251 29.2 0:00
26.0% 26 -26.29753429346733 83.6121182102417 29.5 0:00
27.0% 27 -26.342412043467508 84.80886993596108 29.5 0:00
28.0% 28 -26.390451566567954 86.09011135197198 29.7 0:00
29.0% 29 -26.440032757447547 87.4126107050828 30 0:00
30.0% 30 -26.48956745455765 88.73398429588899 29.9 0:00
31.0% 31 -26.53753595394762 90.01367099857099 30.2 0:00
32.0% 32 -26.582519223144136 91.21379217327332 30.2 0:00
33.0% 33 -26.62322624425323 92.29988175545003 30.2 0:00
34.0% 34 -26.658516133398685 93.24147711153921 30.1 0:00
35.0% 35 -26.687414907435304 94.0125672085003 30.3 0:00
36.0% 36 -26.70912698488788 94.59190039274928 30.5 0:00
37.0% 37 -26.723041702445798 94.96315924619199 30.6 0:00
38.0% 38 -26.72873528888788 95.11501425968567 30.8 0:00
39.0% 39 -26.725968855916758 95.0410711962412 30.9 0:00
40.0% 40 -26.714683035065125 94.73972887612474 30.9 0:00
41.0% 41 -26.694989911291756 94.21396469436104 30.8 0:00
42.0% 42 -26.66716288114708 93.47106458541263 31 0:00
43.0% 43 -26.631625004204896 92.5223125850383 30.9 0:00
44.0% 44 -26.588936331067888 91.38265287597135 30.9 0:00
45.0% 45 -26.539780590946325 90.07033454255686 30.8 0:00
46.0% 46 -26.484951517691865 88.6065464935193 25.9 0:00
47.0% 47 -26.4253389948573 87.01504739754763 25.8 0:00
48.0% 48 -26.361915115207108 85.32179320959082 25.9 0:00
49.0% 49 -26.29572018284393 83.55456307159054 26.1 0:00
50.0% 50 -26.22784863861678 81.74258310195063 26 0:00
51.0% 51 -26.159434861311357 79.91614683135167 26 0:00
52.0% 52 -26.09163878587477 78.10623073634568 26.2 0:00
53.0% 53 -26.025631282061447 76.34410337288894 26.3 0:00
54.0% 54 -25.962579248401013 74.6609269133054 26.5 0:00
55.0% 55 -25.903630393427314 73.08735034103918 26.6 0:00
56.0% 56 -25.849897695602056 71.65309407553708 26.6 0:00
57.0% 57 -25.802443553275815 70.3865263310661 26.7 0:00
58.0% 58 -25.7622636555774 69.31423203741377 26.8 0:00
59.0% 59 -25.730270624798116 68.46057567959825 26.8 0:00
60.0% 60 -25.707277502178183 67.84725998921601 26.8 0:00
61.0% 61 -25.693981174429076 67.49288310525152 26.9 0:00
62.0% 62 -25.690945870680878 67.41249769283688 27.1 0:00
63.0% 63 -25.69858690177415 67.61717664203131 27.2 0:00
64.0% 64 -25.7171548684521 68.11359143245757 27.3 0:00
65.0% 65 -25.74672063375988 68.90361108797025 27.4 0:00
66.0% 66 -25.78716143819098 69.9839318672719 27.4 0:00
67.0% 67 -25.838148632360813 71.34575040187616 27.4 0:00
68.0% 68 -25.899137607540453 72.97449580150229 27.5 0:00
69.0% 69 -25.969360612802713 74.84963912697886 27.5 0:00
70.0% 70 -26.047823249477847 76.94460133161412 27.6 0:00
71.0% 71 -26.133305516692506 79.2267829632015 27.7 0:00
72.0% 72 -26.22436833085494 81.65774019781823 24.6 0:00
73.0% 73 -26.319366439945597 84.19353168815375 24.5 0:00
74.0% 74 -26.416468582551165 86.78525878129254 24.5 0:00
75.0% 75 -26.513685585236097 89.37981745666958 24.2 0:00
76.0% 76 -26.608906837343266 91.92087352063008 24.2 0:00
77.0% 77 -26.699945223828056 94.35006301882245 24.2 0:00
78.0% 78 -26.784590138250252 96.6084076046473 24.2 0:00
79.0% 79 -26.86066765623362 98.63792017802398 24.2 0:00
80.0% 80 -26.926106355176813 100.38336030343835 24.3 0:00
81.0% 81 -26.97900666335688 101.79408291487609 24.2 0:00
82.0% 82 -27.017711066528367 102.82590909872394 24.3 0:00
83.0% 83 -27.0408720546299 103.44293595404321 24.4 0:00
84.0% 84 -27.047514415848262 103.61919526580395 24.4 0:00
85.0% 85 -27.037088430625 103.34006932502821 24.5 0:00
86.0% 86 -27.009510715992704 102.60337752590803 24.5 0:00
87.0% 87 -26.96518992687855 101.42005951739958 24.5 0:00
88.0% 88 -26.905035212352495 99.81439906330746 24.4 0:00
89.0% 89 -26.830446199497548 97.82375599879266 24.5 0:00
90.0% 90 -26.743284261169823 95.49779979252422 24.5 0:00
91.0% 91 -26.645825829069214 92.89726492099368 22.4 0:00
92.0% 92 -26.54069945197035 90.09227319916636 22.4 0:00
93.0% 93 -26.43080909360276 87.16028934859924 22.5 0:00
94.0% 94 -26.319246759508545 84.1837919346398 22.6 0:00
95.0% 95 -26.209197908320036 81.24775159706978 22.7 0:00
96.0% 96 -26.10384323969715 78.43701221024766 22.7 0:00
97.0% 97 -26.006260383104244 75.83366888001233 22.7 0:00
98.0% 98 -25.919328781529032 73.51453064195213 22.8 0:00
99.0% 99 -25.84564072460518 71.54874675472075 22.9 0:00
100.0% 100 -25.78742108971436 69.99566499149584 22.9 0:00
#"Progress (%)" "Step" "Potential Energy (kJ/mole)" "Temperature (K)" "Speed (ns/day)" "Time Remaining"
1.0% 1 -27.46895320954308 46.450598061049355 0 --
2.0% 2 -27.42776005312539 45.35563272818858 53.6 0:00
3.0% 3 -27.36179619588264 43.60140753162986 63 0:00
4.0% 4 -27.276043196717602 41.320083539804145 67.3 0:00
5.0% 5 -27.17654619077608 38.672123281383236 59.3 0:00
6.0% 6 -27.069780880240017 35.82952276730317 62.2 0:00
7.0% 7 -26.962030096190176 32.95927064339981 60.2 0:00
8.0% 8 -26.85883966055796 30.208885459660596 57.3 0:00
9.0% 9 -26.76460118831201 27.695304217121922 58 0:00
10.0% 10 -26.682286832768188 25.497798438075126 58.8 0:00
11.0% 11 -26.613342170885947 23.655094085971935 58.3 0:00
12.0% 12 -26.557730004242277 22.16651142716107 59.5 0:00
13.0% 13 -26.51410912539556 20.99670401750904 60.7 0:00
14.0% 14 -26.48012622212169 20.08341505916163 41.7 0:00
15.0% 15 -26.452794127292943 19.34753409638255 42.3 0:00
16.0% 16 -26.4289243236143 18.70459488025816 43.2 0:00
17.0% 17 -26.405575846692965 18.07670282037131 44.5 0:00
18.0% 18 -26.380477547015225 17.40374535405103 45 0:00
19.0% 19 -26.352378027554103 16.65267200885917 45.8 0:00
20.0% 20 -26.321279724047816 15.823691663068772 46.8 0:00
21.0% 21 -26.288522256184724 14.952466857564898 47.2 0:00
22.0% 22 -26.256695695575274 14.107797268596258 47.3 0:00
23.0% 23 -26.229385250326818 13.384836185829691 47.6 0:00
24.0% 24 -26.210771799771628 12.894489485936324 48.1 0:00
25.0% 25 -26.205133539650962 12.750196467001096 47.9 0:00
26.0% 26 -26.21630880753598 13.05368350763118 48.6 0:00
27.0% 27 -26.247186419141013 13.881448077044414 48.9 0:00
28.0% 28 -26.29928693419727 15.27365494005572 49.5 0:00
29.0% 29 -26.3724872533358 17.226835530197935 50.1 0:00
30.0% 30 -26.46492385038102 19.691328036018437 50.2 0:00
31.0% 31 -26.573088967438412 22.573837877752503 50.8 0:00
32.0% 32 -26.69211121911023 25.744889180583066 50.9 0:00
33.0% 33 -26.81618915726728 29.050329195017678 51.5 0:00
34.0% 34 -26.939125709163868 32.32550090827346 51.6 0:00
35.0% 35 -27.05489600756521 35.41029392213255 51.8 0:00
36.0% 36 -27.15817445117618 38.163110995566186 52.2 0:00
37.0% 37 -27.244751841016356 40.47192421838343 52.7 0:00
38.0% 38 -27.311791184577114 42.26106627805707 53.1 0:00
39.0% 39 -27.35789916547268 43.493152466621886 53.5 0:00
40.0% 40 -27.38302388126853 44.166413825361126 43.3 0:00
41.0% 41 -27.388220500477626 44.308537726953936 43.5 0:00
42.0% 42 -27.375347115804296 43.96865352436861 44 0:00
43.0% 43 -27.346757813845915 43.20922513315031 44.4 0:00
44.0% 44 -27.305047698909203 42.099290190029706 44.3 0:00
45.0% 45 -27.252879103962925 40.709816952540095 44.6 0:00
46.0% 46 -27.192887352746258 39.11114165429193 44.7 0:00
47.0% 47 -27.127637899730733 37.371754642404746 44.8 0:00
48.0% 48 -27.059593013671538 35.557346573598366 45 0:00
49.0% 49 -26.9910498639094 33.72912262321894 45.3 0:00
50.0% 50 -26.924031513695223 31.94090568394444 45.6 0:00
51.0% 51 -26.860140788021447 30.235292199051738 45.8 0:00
52.0% 52 -26.800413717049892 28.63982121403592 46.2 0:00
53.0% 53 -26.745224036480437 27.164501665906567 46.4 0:00
54.0% 54 -26.69428685547912 25.801953033418265 46.7 0:00
55.0% 55 -26.646788120724622 24.530851150406598 47.1 0:00
56.0% 56 -26.601633146652595 23.322497140019816 47.3 0:00
57.0% 57 -26.557772547971048 22.14941254648065 47.5 0:00
58.0% 58 -26.51453838762341 20.994195415332502 47.8 0:00
59.0% 59 -26.47191538443998 19.856663461314756 48 0:00
60.0% 60 -26.430684308837172 18.757632271358442 48.1 0:00
61.0% 61 -26.392403666473157 17.73843571829929 48.2 0:00
62.0% 62 -26.359232902648785 16.856269864070306 48.4 0:00
63.0% 63 -26.33363516450021 16.17635650661118 48.7 0:00
64.0% 64 -26.318021191900264 15.76254376860553 48.9 0:00
65.0% 65 -26.31440339115018 15.668162193569723 49.2 0:00
66.0% 66 -26.324120757417553 15.928738458739332 43.7 0:00
67.0% 67 -26.34767519660644 16.557642068716476 43.9 0:00
68.0% 68 -26.3846940781252 17.545063407400615 43.6 0:00
69.0% 69 -26.43400865589075 18.86005598005315 43.7 0:00
70.0% 70 -26.493818151192663 20.454849882856305 43.8 0:00
71.0% 71 -26.561897785898175 22.27033757515021 44 0:00
72.0% 72 -26.635807024982476 24.2415777338088 44.1 0:00
73.0% 73 -26.71306120998519 26.30234471330381 44.2 0:00
74.0% 74 -26.791243685354864 28.388118058558483 44.4 0:00
75.0% 75 -26.868053337236013 30.43737636805871 44.6 0:00
76.0% 76 -26.941300361725453 32.391531532061315 44.8 0:00
77.0% 77 -27.008877136936526 34.19420944196801 45 0:00
78.0% 78 -27.068738002199787 35.790765044198814 45.3 0:00
79.0% 79 -27.11891960829327 37.12886222320599 45.5 0:00
80.0% 80 -27.157622250555786 38.1606517614603 45.7 0:00
81.0% 81 -27.183354335972968 38.84659957789291 45.9 0:00
82.0% 82 -27.19512095694956 39.160460824108846 46.1 0:00
83.0% 83 -27.192618843173722 39.09440526859327 46.3 0:00
84.0% 84 -27.176389201498107 38.66301885190854 46.5 0:00
85.0% 85 -27.147881065037367 37.904937747051214 46.6 0:00
86.0% 86 -27.109391692041907 36.88123840840797 46.8 0:00
87.0% 87 -27.063874545827467 35.670337865639475 46.9 0:00
88.0% 88 -27.014633635955764 34.35990084703249 46.9 0:00
89.0% 89 -26.964948398597443 33.036918351679866 42.6 0:00
90.0% 90 -26.91768968659149 31.77755469675393 42.7 0:00
91.0% 91 -26.874991375135707 30.638465452931143 42.7 0:00
92.0% 92 -26.838033392119442 29.651061036930116 42.8 0:00
93.0% 93 -26.80697315759199 28.81969463777524 43 0:00
94.0% 94 -26.781037445719313 28.124092987023158 42.9 0:00
95.0% 95 -26.758759905706714 27.52563930303591 43 0:00
96.0% 96 -26.738324965059192 26.97646824195056 43.1 0:00
97.0% 97 -26.717960193398103 26.429839293082495 43.1 0:00
98.0% 98 -26.696309476327936 25.849998816576438 43.2 0:00
99.0% 99 -26.67272072319979 25.219779205454806 43.2 0:00
100.0% 100 -26.647395052561276 24.544535094091646 43.2 0:00
#"Progress (%)" "Step" "Potential Energy (kJ/mole)" "Temperature (K)" "Speed (ns/day)" "Time Remaining"
1.0% 1 -27.448261117031237 57.1432591830701 0 --
2.0% 2 -27.347613274611334 54.46739130971757 67.8 0:00
3.0% 3 -27.18973007982146 50.276566635870985 71.3 0:00
4.0% 4 -26.992747614471153 45.050753026920056 73.7 0:00
5.0% 5 -26.780470863675962 39.41945552855108 69.6 0:00
6.0% 6 -26.578429885442375 34.05783047201689 71.1 0:00
7.0% 7 -26.409674563308556 29.57579723402699 68.5 0:00
8.0% 8 -26.291189438200718 26.42336839070557 53 0:00
9.0% 9 -26.231614798730295 24.8303716508766 53.6 0:00
10.0% 10 -26.230650320907674 24.790564301955637 54.7 0:00
11.0% 11 -26.280161480747886 26.090669679729295 54.5 0:00
12.0% 12 -26.366649269940083 28.37531522229837 56 0:00
13.0% 13 -26.474431984411915 31.230665221595977 56.3 0:00
14.0% 14 -26.588710311389793 34.26498328772373 55 0:00
15.0% 15 -26.697739329002488 37.16584641303161 55.2 0:00
16.0% 16 -26.79364687091344 39.7220325687139 55.2 0:00
17.0% 17 -26.871928121096303 41.81086270046129 55.7 0:00
18.0% 18 -26.930116563504033 43.363976942211735 55.6 0:00
19.0% 19 -26.966379748797863 44.330984077423075 56.1 0:00
20.0% 20 -26.97871782249357 44.65863402418055 55.9 0:00
21.0% 21 -26.96510616934971 44.29445487153188 55.4 0:00
22.0% 22 -26.924481994823136 43.21231970415475 54.8 0:00
23.0% 23 -26.858112748773227 41.447963933637844 55.5 0:00
24.0% 24 -26.770733293818992 39.1284978745901 56.2 0:00
25.0% 25 -26.670933730533747 36.48238308528169 56.3 0:00
26.0% 26 -26.57055657050565 33.823508901102635 56.9 0:00
27.0% 27 -26.48319294919644 31.511621537820897 57.1 0:00
28.0% 28 -26.422124200476677 29.898092585376865 57.6 0:00
29.0% 29 -26.398165049091094 29.268970915064788 58 0:00
30.0% 30 -26.417832046504536 29.79650441576453 57.8 0:00
31.0% 31 -26.482142534935534 31.50727763375246 58 0:00
32.0% 32 -26.586210349948892 34.27145954717089 58 0:00
33.0% 33 -26.719683318298493 37.81441284253799 45 0:00
34.0% 34 -26.867968517962527 41.749224683987464 45.2 0:00
35.0% 35 -27.014098517649007 45.626207672633825 45.7 0:00
36.0% 36 -27.140993650815343 48.99281215214008 46.3 0:00
37.0% 37 -27.233782498719812 51.45497823443773 46.5 0:00
38.0% 38 -27.281790410382385 52.72964452369516 47.1 0:00
39.0% 39 -27.279835937941492 52.67897886269105 47.5 0:00
40.0% 40 -27.228606336845957 51.320361837181146 48 0:00
41.0% 41 -27.134089842287086 48.811550877671976 48.2 0:00
42.0% 42 -27.006258333018373 45.4160816317586 48.6 0:00
43.0% 43 -26.857344917754727 41.45791255159311 49 0:00
44.0% 44 -26.700101927400514 37.27542064686973 49.2 0:00
45.0% 45 -26.546358370949967 33.18315921118854 49.6 0:00
46.0% 46 -26.40606249695798 29.446319715721074 49.7 0:00
47.0% 47 -26.2868470330949 26.268955549712008 49.8 0:00
48.0% 48 -26.19403336573446 23.79381638727659 50 0:00
49.0% 49 -26.130917419299493 22.109678800391364 50.1 0:00
50.0% 50 -26.099157470057936 21.261440959278637 50.4 0:00
51.0% 51 -26.09910503340608 21.258786273669536 50.5 0:00
52.0% 52 -26.12997207182856 22.080590711286586 50.9 0:00
53.0% 53 -26.18979734824778 23.67408550250816 51.2 0:00
54.0% 54 -26.275247844301955 25.949718895553264 51.5 0:00
55.0% 55 -26.381354403243552 28.77433134181317 51.8 0:00
56.0% 56 -26.501322193292875 31.966349686343218 51.9 0:00
57.0% 57 -26.626566520443628 35.29695966215299 52 0:00
58.0% 58 -26.747096525603816 38.500463741169064 52.3 0:00
59.0% 59 -26.852302218493634 41.29524870603937 52.6 0:00
60.0% 60 -26.932101616458894 43.41418191710415 52.9 0:00
61.0% 61 -26.9782939752116 44.64034978586962 46 0:00
62.0% 62 -26.98587337855352 44.841665602289744 46.2 0:00
63.0% 63 -26.954019135617344 43.99690868511166 46.5 0:00
64.0% 64 -26.886518820882795 42.20680523541073 46.7 0:00
65.0% 65 -26.791493108331625 39.686726877343254 46.9 0:00
66.0% 66 -26.68044522585929 36.74159402247111 47 0:00
67.0% 67 -26.566801405029857 33.72732612783657 47.2 0:00
68.0% 68 -26.464198688514994 31.00555712913153 46.9 0:00
69.0% 69 -26.384795847089144 28.898881475048437 47 0:00
70.0% 70 -26.337844250852655 27.652915920410866 46.7 0:00
71.0% 71 -26.32868700853723 27.409683726924758 46.7 0:00
72.0% 72 -26.358283296866418 28.19494205574354 46.8 0:00
73.0% 73 -26.423293053646077 29.92041212956123 46.7 0:00
74.0% 74 -26.51670189197823 32.40036549669564 46.9 0:00
75.0% 75 -26.62890608008152 35.38039553035801 47 0:00
76.0% 76 -26.74910579184528 38.57429765280938 47.1 0:00
77.0% 77 -26.866779462404807 41.70301345504804 47.2 0:00
78.0% 78 -26.972959048222492 44.528245017023345 47.4 0:00
79.0% 79 -27.06103144206142 46.873546991404034 47.6 0:00
80.0% 80 -27.126882856080005 48.62815371299717 47.7 0:00
81.0% 81 -27.16837902460279 49.733433116881905 47.7 0:00
82.0% 82 -27.18439334639841 50.157591587143784 43.4 0:00
83.0% 83 -27.173784786546033 49.86918201760337 43.5 0:00
84.0% 84 -27.13480695594713 48.821990721284536 43.6 0:00
85.0% 85 -27.065340816423433 46.96148111082925 43.8 0:00
86.0% 86 -26.9640771145853 44.25595402776951 43.9 0:00
87.0% 87 -26.832391764526722 40.74558030726755 43.9 0:00
88.0% 88 -26.67628954773791 36.59292778343692 44 0:00
89.0% 89 -26.507604371465533 32.11382703147601 44 0:00
90.0% 90 -26.343759042976362 27.770475146477928 44.1 0:00
91.0% 91 -26.205797940735422 24.119361670947555 44.2 0:00
92.0% 92 -26.11495995592558 21.72100088230265 44.3 0:00
93.0% 93 -26.088536453066382 21.030924652020236 44.4 0:00
94.0% 94 -26.135994686445834 22.29765082887499 44.4 0:00
95.0% 95 -26.256303634770045 25.492328364548214 44.4 0:00
96.0% 96 -26.437142222015055 30.288060877207414 44.6 0:00
97.0% 97 -26.65628948752799 36.096829057074785 44.7 0:00
98.0% 98 -26.885053605395438 42.160139697879565 44.8 0:00
99.0% 99 -27.093136227270424 47.677334068190234 44.9 0:00
100.0% 100 -27.253929736249095 51.94507474955819 44.9 0:00
Ans > For the kinetic energy, it decreases and then increases as time progresses. For the
Ans >
The average distance is 0.2787960171699524 and the variance is 6.209308594407048e-06
Ans > I do not observe any osciallations. The average is 0.276 and the variance is 1.23e-6.
#"Progress (%)" "Step" "Potential Energy (kJ/mole)" "Temperature (K)" "Speed (ns/day)" "Time Remaining"
1.0% 1 -27.47825129332919 35.787823202038545 0 --
2.0% 2 -27.467408449897277 34.88659754229865 24.7 0:00
3.0% 3 -27.450245221240134 34.08718972280686 26.7 0:00
4.0% 4 -27.426326366638513 34.11457298506783 29.3 0:00
5.0% 5 -27.401122301443944 28.320028838668684 28.4 0:00
6.0% 6 -27.371069049075007 27.697149653189243 29.3 0:00
7.0% 7 -27.342567262592468 27.332298788092437 27.9 0:00
8.0% 8 -27.3139861435117 24.331399609137588 27.9 0:00
9.0% 9 -27.28372299907461 23.944479090911205 27.9 0:00
10.0% 10 -27.25427833008215 23.55191393746818 27.8 0:00
11.0% 11 -27.224045300793378 22.439050843233947 26.9 0:00
12.0% 12 -27.197578004179967 23.339454487976774 26.9 0:00
13.0% 13 -27.176300159676217 22.750817434003157 27.3 0:00
14.0% 14 -27.155785209753347 21.302739419480066 27.3 0:00
15.0% 15 -27.136621450264215 21.106274809273884 27.6 0:00
16.0% 16 -27.122608446219996 22.885605692804955 27.4 0:00
17.0% 17 -27.113417278901313 21.815657051990176 27.2 0:00
18.0% 18 -27.10872796385258 20.219894422630333 26.8 0:00
19.0% 19 -27.10568150861652 21.02497891046227 26.8 0:00
20.0% 20 -27.10385997901707 19.555018897841684 26.8 0:00
21.0% 21 -27.099167862673948 18.763306963010997 26.1 0:00
22.0% 22 -27.09523770774556 17.46785235325304 25.7 0:00
23.0% 23 -27.08944858055864 19.196973553761623 26 0:00
24.0% 24 -27.079246132009047 20.80784836674265 19.6 0:00
25.0% 25 -27.062438568073723 21.642281669820168 20 0:00
26.0% 26 -27.03947833899228 21.833220936342467 20.2 0:00
27.0% 27 -27.015793430754396 20.461747256073515 20.5 0:00
28.0% 28 -26.987437761933364 19.688879916383957 20.8 0:00
29.0% 29 -26.955808956470314 19.86212329934657 20.8 0:00
30.0% 30 -26.926131876136623 18.717708800786134 20.9 0:00
31.0% 31 -26.899634966164065 20.257874185264203 21 0:00
32.0% 32 -26.87267134547806 21.632258615852255 20.3 0:00
33.0% 33 -26.85384343722935 20.77702877639041 20.6 0:00
34.0% 34 -26.84474601862069 20.01628713528158 20.9 0:00
35.0% 35 -26.84696088005665 19.459460059220184 21.1 0:00
36.0% 36 -26.859032735730302 19.72154180444515 21.3 0:00
37.0% 37 -26.879212627000832 18.75994913252055 21.5 0:00
38.0% 38 -26.911596642668094 19.23051142031136 21.8 0:00
39.0% 39 -26.951200822869836 20.05945197869078 21.9 0:00
40.0% 40 -26.99386971871396 20.558821538669406 22.1 0:00
41.0% 41 -27.04047910523846 21.961985823046188 22.1 0:00
42.0% 42 -27.087847289752823 23.593476742126942 22.3 0:00
43.0% 43 -27.133856542063043 27.57954204508839 22.4 0:00
44.0% 44 -27.167723751768058 26.316667273452268 22.7 0:00
45.0% 45 -27.19380565783991 27.962192631446886 22.9 0:00
46.0% 46 -27.208279712835875 29.6945514096598 23.1 0:00
47.0% 47 -27.210882845800775 30.95865287120869 23.2 0:00
48.0% 48 -27.20120092715335 29.367144081387078 23.3 0:00
49.0% 49 -27.182908138182412 28.932701150304997 23.5 0:00
50.0% 50 -27.155379036975603 27.649816980754384 23.5 0:00
51.0% 51 -27.123426478648156 25.37782148693597 21.4 0:00
52.0% 52 -27.094248008328023 25.074990684641925 21.4 0:00
53.0% 53 -27.071940399079438 24.274226623198743 21.5 0:00
54.0% 54 -27.05470298334043 23.75281006266918 21.6 0:00
55.0% 55 -27.04613717608993 22.083730756247675 21.8 0:00
56.0% 56 -27.042858135325005 21.846695512424333 21.9 0:00
57.0% 57 -27.055968103756786 22.901995880587588 22 0:00
58.0% 58 -27.080772657234057 24.258625592696706 22.1 0:00
59.0% 59 -27.10797159732071 24.466953976264985 22.3 0:00
60.0% 60 -27.138481083272257 25.198860998661132 22.4 0:00
61.0% 61 -27.17509623653488 25.7896668533971 22.6 0:00
62.0% 62 -27.215527375452147 28.257259109993136 22.6 0:00
63.0% 63 -27.256313191310152 30.232267041771422 22.7 0:00
64.0% 64 -27.29295637893959 30.232302380771884 22.8 0:00
65.0% 65 -27.324437281085643 32.383445228278994 23 0:00
66.0% 66 -27.350007306111507 35.504576120504574 23 0:00
67.0% 67 -27.364997638372653 36.173424164829775 23.2 0:00
68.0% 68 -27.368986253786616 36.762877005430425 23.2 0:00
69.0% 69 -27.361352326645573 36.14465454072523 23.3 0:00
70.0% 70 -27.34384124277237 36.36767512610632 23.5 0:00
71.0% 71 -27.31688592078905 34.79990174097712 23.6 0:00
72.0% 72 -27.283469465803297 34.47624013599971 23.7 0:00
73.0% 73 -27.245647182225497 32.107714494053276 23.7 0:00
74.0% 74 -27.202150966421982 32.880124989674286 23.8 0:00
75.0% 75 -27.15665280369902 29.72426226135852 23.9 0:00
76.0% 76 -27.10732029148492 28.771243503986334 24 0:00
77.0% 77 -27.063155158577626 27.64495536762701 24.1 0:00
78.0% 78 -27.021955301691833 28.17683338290382 21.9 0:00
79.0% 79 -26.984270460080726 25.977820470509837 21.9 0:00
80.0% 80 -26.947478440027524 24.434106558869587 22 0:00
81.0% 81 -26.90797877172797 24.96720908574456 22.1 0:00
82.0% 82 -26.86934408723023 24.29652481119197 22.2 0:00
83.0% 83 -26.83176642721723 24.46252397014645 22.3 0:00
84.0% 84 -26.80362439563935 23.067358615819085 22.5 0:00
85.0% 85 -26.77976175317949 22.371397170473177 22.6 0:00
86.0% 86 -26.758426367986907 22.66800744859812 22.6 0:00
87.0% 87 -26.740646972977473 22.627138663866823 22.7 0:00
88.0% 88 -26.721403586903307 21.749530211334914 22.8 0:00
89.0% 89 -26.70324954019286 22.050639134547556 22.8 0:00
90.0% 90 -26.681867410895478 22.23137993310015 22.7 0:00
91.0% 91 -26.66020347721868 20.809699181000113 22.7 0:00
92.0% 92 -26.637754837796276 23.101909994073104 22.7 0:00
93.0% 93 -26.615044904316598 21.656489026663163 22.8 0:00
94.0% 94 -26.589334258548753 22.801366717458517 22.8 0:00
95.0% 95 -26.557076172435274 23.638428481845004 22.9 0:00
96.0% 96 -26.522889707122307 25.231436942891154 22.9 0:00
97.0% 97 -26.484731721356855 24.430987363037065 23 0:00
98.0% 98 -26.4464540147565 23.362075239686952 23 0:00
99.0% 99 -26.405646590790983 20.089768977082056 23 0:00
100.0% 100 -26.364539337081503 19.901833542089822 21.2 0:00
Ans >
The average distance is 0.2746477425098419 and 3.281738463556394e-05.
Ans > There are no osciallations. The average distance is 0.279 and the variance is 3.515e-6.
The size of the periodic box is: [Quantity(value=Vec3(x=2.0594033385430914, y=0.0, z=0.0), unit=nanometer), Quantity(value=Vec3(x=0.0, y=2.0594033385430914, z=0.0), unit=nanometer), Quantity(value=Vec3(x=0.0, y=0.0, z=2.0594033385430914), unit=nanometer)]
Minimizing...
Initializing velocities to Boltzmann distribution
Equilibrating...
Simulation beginning...
#"Progress (%)" "Step" "Potential Energy (kJ/mole)" "Temperature (K)" "Speed (ns/day)" "Time Remaining"
673.3% 1010 -919.8997455501506 273.3256139778977 0 --
680.0% 1020 -915.9251379144358 268.94474889378944 36.5 23:59:58
686.7% 1030 -910.987045510377 271.6629403639987 35.8 23:59:58
693.3% 1040 -908.0470607466151 268.8953406034899 34.6 23:59:58
700.0% 1050 -908.494794347618 269.58345182960386 34.6 23:59:58
706.7% 1060 -913.1668345523078 274.33121084587026 35.1 23:59:58
713.3% 1070 -919.3473278982171 276.1645126620401 34.5 23:59:58
720.0% 1080 -924.090358843144 278.67107160116973 34.2 23:59:58
726.7% 1090 -926.1260759865642 283.9584138289019 34.5 23:59:58
733.3% 1100 -928.4190042485463 282.96732771393994 34.7 23:59:58
740.0% 1110 -931.0208290306175 283.97588288740496 34.5 23:59:58
746.7% 1120 -932.7336622329469 287.99838373815595 34 23:59:58
753.3% 1130 -930.8353210248683 291.5623394981136 33.8 23:59:58
760.0% 1140 -927.8837349668788 294.28533379817776 33.9 23:59:58
766.7% 1150 -923.9394617315415 289.9346642121864 33.9 23:59:58
773.3% 1160 -920.9521097230905 288.84111579386985 33.3 23:59:58
780.0% 1170 -921.2295498329711 291.51414046375453 33.1 23:59:58
786.7% 1180 -924.6382378444438 292.0961170304503 32.9 23:59:58
793.3% 1190 -927.641837133692 292.61213506311896 32.5 23:59:58
800.0% 1200 -926.538831286711 293.589964110617 32.7 23:59:58
806.7% 1210 -924.7958241511307 286.3783600701603 32.8 23:59:58
813.3% 1220 -925.707054246607 287.63220521746234 32.9 23:59:58
820.0% 1230 -929.179354218986 287.7473207520352 32.8 23:59:58
826.7% 1240 -935.6050195260067 298.4392590197203 32.8 23:59:58
833.3% 1250 -943.8998821763815 297.11872737319794 32.9 23:59:58
840.0% 1260 -953.1777205608095 300.1522342337121 33 23:59:58
846.7% 1270 -961.1273337375318 303.36693922533476 33 23:59:58
853.3% 1280 -966.30341106496 307.92585540780954 33 23:59:58
860.0% 1290 -969.2754940930357 306.615416577076 33.1 23:59:58
866.7% 1300 -970.6504814166756 310.98979320736714 32.9 23:59:57
873.3% 1310 -971.005417673152 310.4321869436964 33 23:59:57
880.0% 1320 -970.1292832114361 313.6620636601286 33.1 23:59:57
886.7% 1330 -966.192877834535 313.7268289957734 33.2 23:59:57
893.3% 1340 -962.2676972925426 307.3915470648099 33 23:59:57
900.0% 1350 -958.7086896219867 308.67466340213383 33.1 23:59:57
906.7% 1360 -953.6505111893761 307.6672451882532 33.1 23:59:57
913.3% 1370 -948.4371991152916 306.91764668781445 33.2 23:59:57
920.0% 1380 -940.0158608026301 302.38988370765026 33.3 23:59:57
926.7% 1390 -931.251961488392 298.10483224861673 33.3 23:59:57
933.3% 1400 -922.2506402449573 293.5277079882333 33.4 23:59:57
940.0% 1410 -915.3726376217016 283.37668487027463 33.5 23:59:57
946.7% 1420 -913.7061757611042 288.4658455350186 33.4 23:59:57
953.3% 1430 -915.2418219891404 293.6274006747318 33.4 23:59:57
960.0% 1440 -917.3918581532441 294.7079310228814 33.4 23:59:57
966.7% 1450 -918.8457979484597 298.59276592562645 33.5 23:59:57
973.3% 1460 -920.5479010462923 294.3974747819079 33.3 23:59:57
980.0% 1470 -921.888827044471 296.78005644256376 33.3 23:59:57
986.7% 1480 -922.8235094554701 299.9631609838281 33.4 23:59:57
993.3% 1490 -922.3520819380849 298.9979085066127 33.4 23:59:57
1000.0% 1500 -923.4085121323126 299.49166632942456 33.4 23:59:57
1006.7% 1510 -926.5453720511205 300.3207084184311 33.3 23:59:57
1013.3% 1520 -929.3557691950091 293.9953732779009 33.3 23:59:57
1020.0% 1530 -930.5073616494101 287.1763334871853 33.3 23:59:57
1026.7% 1540 -930.2545357208093 286.4313420782849 33.1 23:59:57
1033.3% 1550 -932.2761721307103 289.88475516199895 33.2 23:59:57
1040.0% 1560 -936.3801703193523 293.11458195138937 33.2 23:59:57
1046.7% 1570 -941.942907592658 295.28701376925915 33.3 23:59:57
1053.3% 1580 -945.8218926384312 297.2571256556323 33.2 23:59:57
1060.0% 1590 -947.5564261292641 296.586542212333 33.2 23:59:57
1066.7% 1600 -947.1396742740436 294.40654367640906 33.3 23:59:57
1073.3% 1610 -944.9681620500327 298.6625070885903 33.3 23:59:57
1080.0% 1620 -938.4651492360936 306.26804727797554 33.3 23:59:57
1086.7% 1630 -926.1431063833187 298.3559733101585 33.3 23:59:57
1093.3% 1640 -909.6444323642105 290.2830626668848 33.4 23:59:57
1100.0% 1650 -892.9283503525837 281.2236563224171 33.3 23:59:57
1106.7% 1660 -878.4581398149023 277.80714879742317 33.3 23:59:57
1113.3% 1670 -870.7867435948875 278.5022960225837 33.3 23:59:57
1120.0% 1680 -868.3539141119338 283.60217670831486 33.3 23:59:57
1126.7% 1690 -869.9892518079365 290.64823274248437 33.3 23:59:57
1133.3% 1700 -875.7128585852626 295.7136359269342 33.2 23:59:56
1140.0% 1710 -885.2335776548174 299.4322414927678 33.2 23:59:56
1146.7% 1720 -898.7533949917917 303.56767697004693 33.3 23:59:56
1153.3% 1730 -912.8588176362651 315.3866727905776 33.2 23:59:56
1160.0% 1740 -923.2460612592108 324.2674610280988 33.2 23:59:56
1166.7% 1750 -925.7844542221122 325.8813891883641 33.3 23:59:56
1173.3% 1760 -920.4277911475791 329.35795406364525 33.3 23:59:56
1180.0% 1770 -911.2376661696666 324.3435612560751 33.2 23:59:56
1186.7% 1780 -901.5074511117596 322.0590971264318 33.2 23:59:56
1193.3% 1790 -894.3420023677777 317.6005560669134 33.2 23:59:56
1200.0% 1800 -889.7745666819596 314.7247872431192 33.3 23:59:56
1206.7% 1810 -887.186814575784 306.7143516713808 33.1 23:59:56
1213.3% 1820 -886.2191702304008 310.3802208910625 33.2 23:59:56
1220.0% 1830 -887.3853144156731 309.41069376997547 33.2 23:59:56
1226.7% 1840 -889.6007993854466 309.5154816472706 33.2 23:59:56
1233.3% 1850 -890.5389298131033 308.90528773991014 33.2 23:59:56
1240.0% 1860 -891.3948972949145 308.6951370141899 33.3 23:59:56
1246.7% 1870 -892.9486158936623 310.9266076409061 33.3 23:59:56
1253.3% 1880 -895.6162402897347 310.5773805602199 33.2 23:59:56
1260.0% 1890 -897.2455283449509 306.7926608602835 33.3 23:59:56
1266.7% 1900 -897.3514982813863 308.02942626435816 33.3 23:59:56
1273.3% 1910 -895.1979036204291 306.0286671668556 33.3 23:59:56
1280.0% 1920 -889.206008373814 298.52531172658314 33.2 23:59:56
1286.7% 1930 -880.7207064616417 294.19096721693785 33.2 23:59:56
1293.3% 1940 -871.9218121669065 290.5993377787397 33.2 23:59:56
1300.0% 1950 -864.2077107910205 286.514399770178 33.3 23:59:56
1306.7% 1960 -857.6000247645158 286.7659780674493 33.2 23:59:56
1313.3% 1970 -851.6187098209524 285.30157958860303 33.2 23:59:56
1320.0% 1980 -848.4459876744974 284.63415443444455 33.3 23:59:56
1326.7% 1990 -851.2172200025495 283.2314506963865 33.3 23:59:56
1333.3% 2000 -859.8701141695327 281.59641285266315 33.2 23:59:56
1340.0% 2010 -872.9956615330628 286.66306893749294 33.2 23:59:56
1346.7% 2020 -888.1867187620485 292.7896177633668 33.2 23:59:56
1353.3% 2030 -902.4924859002022 302.2338166111385 33.3 23:59:56
1360.0% 2040 -914.8461052744364 307.1243798804096 33.3 23:59:56
1366.7% 2050 -924.2034734061857 313.5554537356867 33.3 23:59:56
1373.3% 2060 -931.9917873516993 318.19072854917897 33.3 23:59:56
1380.0% 2070 -939.8539792056064 322.9442704743198 33.3 23:59:56
1386.7% 2080 -947.6798943563181 323.8644076076152 33.3 23:59:55
1393.3% 2090 -954.6476263893251 328.266507551981 33.3 23:59:55
1400.0% 2100 -959.1264343167592 328.87410411138916 33.3 23:59:55
1406.7% 2110 -957.6467483085909 325.32403893091094 33.3 23:59:55
1413.3% 2120 -951.7256828967595 323.10205721588636 33.3 23:59:55
1420.0% 2130 -942.3127136825266 321.60269377919695 33.3 23:59:55
1426.7% 2140 -931.6537812606965 320.98298469484524 33.3 23:59:55
1433.3% 2150 -921.2386711267737 320.4843047859983 33.3 23:59:55
1440.0% 2160 -915.8139252910842 317.71281642578055 33.3 23:59:55
1446.7% 2170 -914.3737977942217 317.8236807103608 33.3 23:59:55
1453.3% 2180 -919.0513179603096 314.6555901418755 33.4 23:59:55
1460.0% 2190 -924.8092162946704 320.7102058928541 33.4 23:59:55
1466.7% 2200 -928.6357799187903 321.2458921110542 33.3 23:59:55
1473.3% 2210 -929.8498465033742 318.5591452621004 33.3 23:59:55
1480.0% 2220 -928.4997258257703 317.28393647932353 33.4 23:59:55
1486.7% 2230 -925.9279848853002 312.97190711910054 33.3 23:59:55
1493.3% 2240 -924.2805292980995 310.9970474458388 33.3 23:59:55
1500.0% 2250 -926.3274663880856 315.4032549940058 33.3 23:59:55
1506.7% 2260 -928.2769040539333 320.737603799307 33.3 23:59:55
1513.3% 2270 -928.0150080666308 322.5849784015558 33.3 23:59:55
1520.0% 2280 -924.0678406574503 319.49142015296314 33.3 23:59:55
1526.7% 2290 -916.4162081614304 318.3357679472978 33.3 23:59:55
1533.3% 2300 -907.8936860439252 306.807372857668 33.3 23:59:55
1540.0% 2310 -901.321740078284 309.0305121548293 33.2 23:59:55
1546.7% 2320 -896.3747409194535 300.53798377984793 33.2 23:59:55
1553.3% 2330 -892.0134402373118 297.85134175454994 33.2 23:59:55
1560.0% 2340 -888.1307921353774 293.06946875424904 33.2 23:59:55
1566.7% 2350 -884.3119187795162 293.7748505629908 33.2 23:59:55
1573.3% 2360 -883.9018420858338 290.380267635562 33.2 23:59:55
1580.0% 2370 -888.2752413856688 293.4675867093342 33.3 23:59:55
1586.7% 2380 -898.5376693417695 295.32292404552385 33.3 23:59:55
1593.3% 2390 -910.9736800501926 295.6577863689048 33.3 23:59:55
1600.0% 2400 -923.4619040562436 300.371050131828 33.3 23:59:55
1606.7% 2410 -934.3880822887795 302.5233270561125 33.3 23:59:55
1613.3% 2420 -941.1717954721449 313.3044677376814 33.3 23:59:55
1620.0% 2430 -942.0804964923136 312.5101856889854 33.4 23:59:55
1626.7% 2440 -940.9693613896392 314.52066661279946 33.4 23:59:55
1633.3% 2450 -939.4114420927493 311.34445043769887 33.4 23:59:55
1640.0% 2460 -937.9903597222198 307.2024662753447 33.4 23:59:55
1646.7% 2470 -936.3206540619522 307.05817823307046 33.3 23:59:54
1653.3% 2480 -932.3056669131201 312.355220803271 33.4 23:59:54
1660.0% 2490 -928.3990913769677 307.9646860057262 33.4 23:59:54
1666.7% 2500 -927.0838689897882 307.3214387935218 33.3 23:59:54
The potential energy average for 200 particles is -918.2619018554688.
The size of the periodic box is: [Quantity(value=Vec3(x=2.3574283327921575, y=0.0, z=0.0), unit=nanometer), Quantity(value=Vec3(x=0.0, y=2.3574283327921575, z=0.0), unit=nanometer), Quantity(value=Vec3(x=0.0, y=0.0, z=2.3574283327921575), unit=nanometer)]
Minimizing...
Initializing velocities to Boltzmann distribution
Equilibrating...
Simulation beginning...
#"Progress (%)" "Step" "Potential Energy (kJ/mole)" "Temperature (K)" "Speed (ns/day)" "Time Remaining"
673.3% 1010 -1398.8905753096785 256.53001205029557 0 --
680.0% 1020 -1409.013034626302 264.13267857110355 22.5 23:59:57
686.7% 1030 -1421.705147381867 268.8127206075265 20.4 23:59:57
693.3% 1040 -1432.3143363688496 277.1282364830001 20.8 23:59:57
700.0% 1050 -1438.4098607069072 282.36751667263036 21.3 23:59:57
706.7% 1060 -1439.7879795058384 282.3539177324021 21.4 23:59:57
713.3% 1070 -1438.008107625028 281.84750108772374 21.5 23:59:57
720.0% 1080 -1432.37751178139 275.6774053076051 21.2 23:59:57
726.7% 1090 -1426.329201570948 272.7066727010438 21.3 23:59:57
733.3% 1100 -1422.0906813325407 273.70111173608774 21.2 23:59:57
740.0% 1110 -1422.029158744102 271.11578095092017 21.3 23:59:57
746.7% 1120 -1424.4610282311662 270.8711515628063 21.4 23:59:57
753.3% 1130 -1427.5329594934574 269.8689885304504 21.3 23:59:57
760.0% 1140 -1428.596321853243 270.87245331320946 21.4 23:59:56
766.7% 1150 -1430.9588008545857 277.1649445661233 21.2 23:59:56
773.3% 1160 -1433.3917919172434 279.56173922271705 21.1 23:59:56
780.0% 1170 -1435.8069937880687 282.4783249340189 21.1 23:59:56
786.7% 1180 -1440.4683473177436 283.45016581940394 21 23:59:56
793.3% 1190 -1445.9712612080812 287.6641667206793 21.1 23:59:56
800.0% 1200 -1451.242309808169 288.97745117481765 21 23:59:56
806.7% 1210 -1455.6042932643034 290.61173267654607 20.9 23:59:56
813.3% 1220 -1457.184982540131 289.6057640197182 20.8 23:59:56
820.0% 1230 -1456.725176002537 286.99812912298336 20.8 23:59:56
826.7% 1240 -1455.8025101396713 288.58919101526584 20.8 23:59:56
833.3% 1250 -1453.45152004771 292.3933331600196 20.8 23:59:56
840.0% 1260 -1449.5396842333712 291.6156984050933 20.9 23:59:56
846.7% 1270 -1444.2938699418157 292.73669443849246 20.8 23:59:56
853.3% 1280 -1437.0635518504896 294.55178606066926 20.8 23:59:56
860.0% 1290 -1425.7449758742746 289.7951185077628 20.8 23:59:56
866.7% 1300 -1410.0038962830522 289.6600820259937 20.8 23:59:56
873.3% 1310 -1395.1958682550205 284.7157332927882 20.8 23:59:56
880.0% 1320 -1383.452657848625 283.69204976782686 20.8 23:59:56
886.7% 1330 -1375.5460188758018 287.2184781805586 20.9 23:59:56
893.3% 1340 -1370.5831834504245 289.23623038532645 20.9 23:59:56
900.0% 1350 -1370.1719229809 288.9425096037293 20.9 23:59:56
906.7% 1360 -1375.2460286006276 289.5349157826251 20.9 23:59:56
913.3% 1370 -1383.1836759326445 292.07350266295504 20.8 23:59:55
920.0% 1380 -1391.626206844548 293.0957417907997 20.9 23:59:55
926.7% 1390 -1396.6743845425558 294.90700691272446 20.9 23:59:55
933.3% 1400 -1400.245426754372 297.8239443146448 20.9 23:59:55
940.0% 1410 -1403.1801879863401 292.9092049398851 20.9 23:59:55
946.7% 1420 -1406.5823612126019 289.33893564448283 20.9 23:59:55
953.3% 1430 -1407.6829954439472 292.5843973405543 20.9 23:59:55
960.0% 1440 -1404.5861789939756 289.43310490812576 20.9 23:59:55
966.7% 1450 -1397.1755820020364 285.6788546921186 20.9 23:59:55
973.3% 1460 -1386.7020581117313 283.7551763503936 20.8 23:59:55
980.0% 1470 -1373.1569159015805 284.3863472347349 20.8 23:59:55
986.7% 1480 -1360.8842819035467 281.1750999202887 20.8 23:59:55
993.3% 1490 -1356.821278310712 277.2169538097528 20.8 23:59:55
1000.0% 1500 -1360.9330770901763 281.7365291732693 20.9 23:59:55
1006.7% 1510 -1370.3754627691044 283.0285681312698 20.8 23:59:55
1013.3% 1520 -1381.2660274295722 291.0247769721214 20.9 23:59:55
1020.0% 1530 -1389.0091690099591 293.3036679664347 20.9 23:59:55
1026.7% 1540 -1390.9165416395876 288.11219726939584 20.8 23:59:55
1033.3% 1550 -1388.151076985416 283.3366073677154 20.9 23:59:55
1040.0% 1560 -1383.118283101422 282.0871328204057 20.8 23:59:55
1046.7% 1570 -1379.995651784882 281.7129448225195 20.9 23:59:55
1053.3% 1580 -1379.8883592272189 282.41297849545714 20.9 23:59:55
1060.0% 1590 -1383.751384652087 282.25230048862915 20.9 23:59:55
1066.7% 1600 -1390.8152171965442 281.84962895634726 20.9 23:59:55
1073.3% 1610 -1396.4622652848336 286.0078586389509 20.9 23:59:54
1080.0% 1620 -1399.4120793344714 285.5238043375446 20.9 23:59:54
1086.7% 1630 -1401.043118092934 285.23493688313914 20.9 23:59:54
1093.3% 1640 -1404.173265030517 282.05970345783885 20.8 23:59:54
1100.0% 1650 -1410.1196972480939 285.6104578365193 20.8 23:59:54
1106.7% 1660 -1417.8568035969924 291.47197736440125 20.8 23:59:54
1113.3% 1670 -1424.9809953681624 293.4646527162476 20.8 23:59:54
1120.0% 1680 -1433.1979186169212 297.76389963543846 20.8 23:59:54
1126.7% 1690 -1440.584658643097 296.0351073873645 20.8 23:59:54
1133.3% 1700 -1444.7625212880528 296.15185535682457 20.8 23:59:54
1140.0% 1710 -1446.0393989705879 292.3566628945234 20.8 23:59:54
1146.7% 1720 -1443.6577850469607 288.9927004436209 20.8 23:59:54
1153.3% 1730 -1437.5086516258048 287.96242991298203 20.8 23:59:54
1160.0% 1740 -1429.5246113704156 287.4132817820914 20.8 23:59:54
1166.7% 1750 -1421.5036675341623 283.13143379247356 20.8 23:59:54
1173.3% 1760 -1411.280769029184 280.2358425135939 20.8 23:59:54
1180.0% 1770 -1401.3344962041408 275.0382447042834 20.8 23:59:54
1186.7% 1780 -1393.3953457707692 271.6421939817896 20.8 23:59:54
1193.3% 1790 -1389.7966122979171 270.0296865493211 20.8 23:59:54
1200.0% 1800 -1389.09062300306 272.20580011918753 20.8 23:59:54
1206.7% 1810 -1388.8777547933896 276.9397582917033 20.8 23:59:54
1213.3% 1820 -1388.6077376537 275.9359930839595 20.9 23:59:54
1220.0% 1830 -1388.7996231512886 273.05502728172803 20.8 23:59:54
1226.7% 1840 -1389.4638856512702 277.89633294258573 20.9 23:59:54
1233.3% 1850 -1392.0044490924317 275.75615208779107 20.8 23:59:53
1240.0% 1860 -1397.4668970913667 275.66546356099934 20.8 23:59:53
1246.7% 1870 -1405.8109306705235 276.43192979336123 20.8 23:59:53
1253.3% 1880 -1416.9309617417919 282.776333160068 20.8 23:59:53
1260.0% 1890 -1428.9294822164093 285.2339236466297 20.8 23:59:53
1266.7% 1900 -1436.82908990414 285.3227201274637 20.8 23:59:53
1273.3% 1910 -1438.8663660488478 290.0577031847484 20.8 23:59:53
1280.0% 1920 -1434.7195841544712 287.52719652465106 20.8 23:59:53
1286.7% 1930 -1428.156572819854 284.5656635387169 20.8 23:59:53
1293.3% 1940 -1422.4656637001294 280.65331850869507 20.8 23:59:53
1300.0% 1950 -1423.7266288131987 278.9161790398068 20.8 23:59:53
1306.7% 1960 -1428.1420358600508 281.7007912817445 20.8 23:59:53
1313.3% 1970 -1432.745418337398 286.03140520694507 20.8 23:59:53
1320.0% 1980 -1436.3992550849289 287.5909016309737 20.8 23:59:53
1326.7% 1990 -1439.0619623834602 279.9942470752846 20.8 23:59:53
1333.3% 2000 -1441.6718542878705 283.6928280993066 20.8 23:59:53
1340.0% 2010 -1444.1705210339055 282.62504014102694 20.8 23:59:53
1346.7% 2020 -1448.724047758545 280.1165229360229 20.8 23:59:53
1353.3% 2030 -1455.2272610800242 277.8800634525768 20.8 23:59:53
1360.0% 2040 -1462.0390717571588 279.24780551375767 20.8 23:59:53
1366.7% 2050 -1465.6768602288118 277.95913555359016 20.8 23:59:53
1373.3% 2060 -1465.3417411286275 281.0944597931566 20.8 23:59:53
1380.0% 2070 -1461.2395812613324 281.1869354076278 20.8 23:59:53
1386.7% 2080 -1457.4249859845788 282.53452720462604 20.8 23:59:52
1393.3% 2090 -1453.7392969520693 280.89351333550024 20.8 23:59:52
1400.0% 2100 -1453.7911660456605 278.0604706183745 20.9 23:59:52
1406.7% 2110 -1458.2947492280073 276.39210980969995 20.8 23:59:52
1413.3% 2120 -1462.6542785189345 277.5844759986955 20.8 23:59:52
1420.0% 2130 -1464.2423413369352 280.44497216868365 20.8 23:59:52
1426.7% 2140 -1462.6020539758451 281.14099383063433 20.8 23:59:52
1433.3% 2150 -1460.9291461638386 276.0678637511755 20.8 23:59:52
1440.0% 2160 -1460.7384125062265 278.03030805196596 20.8 23:59:52
1446.7% 2170 -1459.6929316466844 279.32999585109894 20.8 23:59:52
1453.3% 2180 -1454.181231659469 279.85899765271887 20.8 23:59:52
1460.0% 2190 -1443.5013219868565 277.3193718589784 20.8 23:59:52
1466.7% 2200 -1428.8819976812213 275.83369779831486 20.8 23:59:52
1473.3% 2210 -1413.6834168982161 273.3358016955537 20.8 23:59:52
1480.0% 2220 -1400.2114335089288 274.53892807795086 20.8 23:59:52
1486.7% 2230 -1394.0829193607797 276.7077607808565 20.8 23:59:52
1493.3% 2240 -1396.2439949400857 273.0778920305911 20.8 23:59:52
1500.0% 2250 -1404.999025393144 278.6403273543696 20.8 23:59:52
1506.7% 2260 -1414.158207646294 283.7063322385374 20.8 23:59:52
1513.3% 2270 -1419.7971968158013 287.2065636220852 20.8 23:59:52
1520.0% 2280 -1419.693127593289 288.2804207678821 20.8 23:59:52
1526.7% 2290 -1413.1388943080249 289.6993369693852 20.8 23:59:52
1533.3% 2300 -1404.1954093929908 287.4758085586972 20.8 23:59:52
1540.0% 2310 -1395.1653921659333 288.21241744794787 20.8 23:59:52
1546.7% 2320 -1385.6788912690013 285.39883728669577 20.9 23:59:52
1553.3% 2330 -1379.739811358931 282.2810748718657 20.8 23:59:51
1560.0% 2340 -1382.026745246965 284.2356992353177 20.9 23:59:51
1566.7% 2350 -1390.920095978667 290.5350510587432 20.9 23:59:51
1573.3% 2360 -1404.0587474030458 291.74080701357315 20.9 23:59:51
1580.0% 2370 -1416.9472915880924 296.4206777729551 20.9 23:59:51
1586.7% 2380 -1423.942421629357 297.7552276323939 20.9 23:59:51
1593.3% 2390 -1424.830304191473 293.30934467304695 20.8 23:59:51
1600.0% 2400 -1419.6270892344369 289.50147176785015 20.8 23:59:51
1606.7% 2410 -1408.97013827786 286.70483395321463 20.8 23:59:51
1613.3% 2420 -1396.4737024986446 283.52065065197917 20.8 23:59:51
1620.0% 2430 -1383.3833604402969 283.92556054477075 20.8 23:59:51
1626.7% 2440 -1371.6550612165581 278.78023968101843 20.8 23:59:51
1633.3% 2450 -1364.2913964536067 275.7450149761852 20.8 23:59:51
1640.0% 2460 -1361.5047273579075 276.0683999978658 20.8 23:59:51
1646.7% 2470 -1361.1221830005636 274.29635542681655 20.8 23:59:51
1653.3% 2480 -1361.1935345113995 272.8814507911853 20.8 23:59:51
1660.0% 2490 -1356.3179359608084 275.1318696562365 20.8 23:59:51
1666.7% 2500 -1343.5897096581255 273.4185514183912 20.8 23:59:51
The potential energy average for 300 particles is -1414.7457275390625.
Ans > As the number of particles increases, the potential energy gets smaller and smaller. The standard error for 200 particles is 1.6508588000892237. The standard error for 300 particles is 2.5645175143446006. The standard error for 400 particles is 2.8188976714367002. The standard error for 500 particles is 1.6906108479074953.
The size of the periodic box is: [Quantity(value=Vec3(x=2.0594033385430914, y=0.0, z=0.0), unit=nanometer), Quantity(value=Vec3(x=0.0, y=2.0594033385430914, z=0.0), unit=nanometer), Quantity(value=Vec3(x=0.0, y=0.0, z=2.0594033385430914), unit=nanometer)]
Minimizing...
Initializing velocities to Boltzmann distribution
Equilibrating...
Simulation beginning...
#"Progress (%)" "Step" "Potential Energy (kJ/mole)" "Temperature (K)" "Speed (ns/day)" "Time Remaining"
673.3% 1010 -985.3583849283167 259.36051537270225 0 --
680.0% 1020 -994.3253149556685 260.58490350421494 36.1 23:59:58
686.7% 1030 -999.6248375455685 261.28119523763144 35.5 23:59:58
693.3% 1040 -1000.7873568566704 262.71645751188237 35.9 23:59:58
700.0% 1050 -997.8750799695556 257.6430877160394 34.3 23:59:58
706.7% 1060 -991.7023439818377 258.57121408960995 34 23:59:58
713.3% 1070 -984.2411276986799 254.6320763628349 33.8 23:59:58
720.0% 1080 -978.9420434028847 248.34675414494302 34.3 23:59:58
726.7% 1090 -978.0945045981825 247.52820339850015 34 23:59:58
733.3% 1100 -980.9536798644285 248.41308850822642 34.1 23:59:58
740.0% 1110 -985.7324209375586 251.15919787409814 34.2 23:59:58
746.7% 1120 -990.2607055684388 251.78037475982373 34.3 23:59:58
753.3% 1130 -993.318184823427 251.52306191999284 33.7 23:59:58
760.0% 1140 -994.6035738497532 256.6399753301218 33.5 23:59:58
766.7% 1150 -994.8383001064884 263.172693771249 33.6 23:59:58
773.3% 1160 -993.3650382680956 261.58999843321567 33.7 23:59:58
780.0% 1170 -988.8890874560312 266.3207833962444 33.4 23:59:58
786.7% 1180 -981.7849638317047 258.2687703248948 33.3 23:59:58
793.3% 1190 -973.5709319169487 252.91005461071248 33.4 23:59:58
800.0% 1200 -966.3449645686103 257.1553355081717 33.5 23:59:58
806.7% 1210 -961.3839044341934 258.736211937695 33.1 23:59:58
813.3% 1220 -959.0519974603443 258.1336290199609 33.2 23:59:58
820.0% 1230 -957.1713449381234 254.1352463491733 33.3 23:59:58
826.7% 1240 -953.9369824110117 253.81147791933202 33.4 23:59:58
833.3% 1250 -949.7436023199252 244.84688768515156 33.3 23:59:58
840.0% 1260 -946.3939085671741 242.0464617740127 33.3 23:59:58
846.7% 1270 -945.5083839129674 236.75105913097113 33.4 23:59:58
853.3% 1280 -948.0898143959901 236.2442522548723 33.5 23:59:58
860.0% 1290 -952.7953259566274 242.9300703653394 33.5 23:59:58
866.7% 1300 -957.6993600181274 246.82346251672266 33.6 23:59:58
873.3% 1310 -961.1422365717715 248.25357696231916 33.6 23:59:58
880.0% 1320 -964.8175668043054 256.1785409125103 33.4 23:59:57
886.7% 1330 -968.6286990085316 261.63021067318044 33.5 23:59:57
893.3% 1340 -971.8709920089652 258.7885934424719 33.5 23:59:57
900.0% 1350 -974.0502502825187 259.93117478506514 33.6 23:59:57
906.7% 1360 -974.0758515549893 265.3452709673785 33.6 23:59:57
913.3% 1370 -971.5143998676554 266.3590596883729 33.7 23:59:57
920.0% 1380 -963.3943605653332 265.6244855114684 33.7 23:59:57
926.7% 1390 -949.5641222263147 262.9660159467758 33.8 23:59:57
933.3% 1400 -936.8809692182745 257.96239641569343 33.6 23:59:57
940.0% 1410 -929.8845362961547 259.08348669569574 33.6 23:59:57
946.7% 1420 -931.4640603357046 258.7046152178512 33.7 23:59:57
953.3% 1430 -939.2820915085289 259.40208285297444 33.7 23:59:57
960.0% 1440 -948.4276854540954 266.7312240918635 33.6 23:59:57
966.7% 1450 -958.2550837946529 275.58646824449033 33.6 23:59:57
973.3% 1460 -962.9385979545452 281.295136445559 33.6 23:59:57
980.0% 1470 -959.9794716285961 281.4128584478172 33.5 23:59:57
986.7% 1480 -953.2620187440828 273.6509865788465 33.5 23:59:57
993.3% 1490 -947.1174696801763 267.33937232986574 33.5 23:59:57
1000.0% 1500 -945.1553383591212 264.20835019653885 33.5 23:59:57
1006.7% 1510 -946.9244974314381 269.53147065367034 33.5 23:59:57
1013.3% 1520 -951.3782846021677 268.7469694857072 33.5 23:59:57
1020.0% 1530 -957.1664258326688 270.2154390347272 33.5 23:59:57
1026.7% 1540 -963.7403858246777 276.0865735566554 33.4 23:59:57
1033.3% 1550 -968.951829550577 284.03700275463336 33.4 23:59:57
1040.0% 1560 -972.1641756301187 286.78807816372046 33.3 23:59:57
1046.7% 1570 -971.9260400233742 294.0315758404152 33.3 23:59:57
1053.3% 1580 -967.1176636090266 288.0303331698374 33.4 23:59:57
1060.0% 1590 -958.8581595794243 287.9598194029154 33.4 23:59:57
1066.7% 1600 -947.3065231924552 279.892401393858 33.4 23:59:57
1073.3% 1610 -933.7547160259297 277.38847838126367 33.4 23:59:57
1080.0% 1620 -920.6262371555231 275.75933434127603 33.5 23:59:57
1086.7% 1630 -909.1915438424545 268.95182366744905 33.5 23:59:57
1093.3% 1640 -900.6238778981381 264.7367963584134 33.5 23:59:57
1100.0% 1650 -896.6432316487253 266.69414045226324 33.5 23:59:57
1106.7% 1660 -896.4240873390096 264.2378583419741 33.4 23:59:57
1113.3% 1670 -899.2320599264185 264.825302918152 33.3 23:59:57
1120.0% 1680 -902.5057587462918 274.27306302007673 33.3 23:59:57
1126.7% 1690 -905.3899880189326 279.29895813801727 33.4 23:59:57
1133.3% 1700 -905.6979053381914 279.7235419338647 33.4 23:59:56
1140.0% 1710 -904.1595614958288 277.07994959157367 33.3 23:59:56
1146.7% 1720 -903.560041425104 278.49986645582567 33.3 23:59:56
1153.3% 1730 -906.429620099695 277.8670408824156 33.4 23:59:56
1160.0% 1740 -914.9507140797439 281.2591668028451 33.4 23:59:56
1166.7% 1750 -926.0345885452881 284.37079338661295 33.4 23:59:56
1173.3% 1760 -933.7362708185481 282.7994850791518 33.4 23:59:56
1180.0% 1770 -936.4036691399072 283.5783900757704 33.4 23:59:56
1186.7% 1780 -935.6010827075393 284.2835987417057 33.4 23:59:56
1193.3% 1790 -931.4684007552885 286.7755504204879 33.4 23:59:56
1200.0% 1800 -926.2550105888848 284.93120269344234 33.5 23:59:56
1206.7% 1810 -921.6199451670406 280.22332656775717 33.5 23:59:56
1213.3% 1820 -919.0795199050607 278.40817701683295 33.5 23:59:56
1220.0% 1830 -919.2771292974833 280.40046967200556 33.4 23:59:56
1226.7% 1840 -922.9426782405927 278.23225687266716 33.4 23:59:56
1233.3% 1850 -929.6776407438831 282.9208236696514 33.4 23:59:56
1240.0% 1860 -938.8026589229338 286.89478678844256 33.4 23:59:56
1246.7% 1870 -947.8177103451604 292.8649253845737 33.4 23:59:56
1253.3% 1880 -955.0369591268317 298.5677457847268 33.4 23:59:56
1260.0% 1890 -960.1183477697458 301.0784166324116 33.4 23:59:56
1266.7% 1900 -963.2035136654174 309.11711346305617 33.3 23:59:56
1273.3% 1910 -965.0667193918339 309.66914206930556 33.3 23:59:56
1280.0% 1920 -968.229732973606 314.8905285919331 33.3 23:59:56
1286.7% 1930 -973.636553399117 312.9574673609777 33.3 23:59:56
1293.3% 1940 -978.6024043029157 315.83695976790756 33.3 23:59:56
1300.0% 1950 -980.3536301725031 321.7364842536087 33.3 23:59:56
1306.7% 1960 -976.6677796668569 318.09300435083105 33.3 23:59:56
1313.3% 1970 -969.0783292110729 313.67713886977964 33.3 23:59:56
1320.0% 1980 -960.0677608032379 309.7826535690737 33.3 23:59:56
1326.7% 1990 -952.9747701011592 306.9747135087352 33.3 23:59:56
1333.3% 2000 -949.5362041003593 309.3536849479706 33.3 23:59:56
1340.0% 2010 -949.0588470282192 309.69201910982133 33.3 23:59:56
1346.7% 2020 -950.4053415936562 308.2180689716565 33.3 23:59:56
1353.3% 2030 -950.8950505201162 307.63035717220663 33.3 23:59:56
1360.0% 2040 -953.0379957435609 307.5569761262922 33.3 23:59:56
1366.7% 2050 -957.2851430268711 312.4530265850971 33.2 23:59:56
1373.3% 2060 -963.162781294676 313.50324741893434 33.2 23:59:56
1380.0% 2070 -969.6611042202541 314.0723185266586 33.2 23:59:56
1386.7% 2080 -975.9625829852126 312.38309551761546 33.2 23:59:55
1393.3% 2090 -981.8957631155582 308.5214856455972 33.2 23:59:55
1400.0% 2100 -986.3758235469098 312.07414329625044 33.2 23:59:55
1406.7% 2110 -986.3569098744591 314.1554836787051 33.3 23:59:55
1413.3% 2120 -977.7523232252926 311.81063606337847 33.3 23:59:55
1420.0% 2130 -962.8757021798632 305.5005451356332 33.3 23:59:55
1426.7% 2140 -944.9293315073921 294.8819432278482 33.3 23:59:55
1433.3% 2150 -928.7044080430892 290.3519796968789 33.3 23:59:55
1440.0% 2160 -919.6366658886841 288.0416224891566 33.3 23:59:55
1446.7% 2170 -920.7040581514824 294.92424713817667 33.3 23:59:55
1453.3% 2180 -926.8327880350537 300.6903697820651 33.3 23:59:55
1460.0% 2190 -935.1680283474782 306.24876215590143 33.3 23:59:55
1466.7% 2200 -941.5186075331999 310.62652585734776 33.4 23:59:55
1473.3% 2210 -945.7307369221793 311.7476738899334 33.3 23:59:55
1480.0% 2220 -949.412058465727 314.3284241556915 33.3 23:59:55
1486.7% 2230 -949.9542508463721 312.79664489347124 33.3 23:59:55
1493.3% 2240 -947.9520640200345 307.0988322175139 33.3 23:59:55
1500.0% 2250 -941.6080909153941 305.9521912191978 33.3 23:59:55
1506.7% 2260 -932.8003769102276 306.1885078287666 33.3 23:59:55
1513.3% 2270 -922.352229189993 302.25914505725234 33.4 23:59:55
1520.0% 2280 -910.6002451321234 300.0458570477165 33.3 23:59:55
1526.7% 2290 -901.6927316627483 302.05018167784704 33.3 23:59:55
1533.3% 2300 -900.6497431750967 295.7734434435883 33.2 23:59:55
1540.0% 2310 -907.4786384467695 295.1681771502591 33.2 23:59:55
1546.7% 2320 -918.0163378723217 298.2897525369094 33.1 23:59:55
1553.3% 2330 -926.6836445939457 304.99398859920615 33.1 23:59:55
1560.0% 2340 -927.0566766516579 302.6746829115832 33.2 23:59:55
1566.7% 2350 -921.6899118953412 299.29741376511487 33.2 23:59:55
1573.3% 2360 -917.1322466403967 295.99733800135135 33.1 23:59:55
1580.0% 2370 -916.5785210769828 297.6018367204236 33.2 23:59:55
1586.7% 2380 -918.5576066511626 303.26591494550587 33.2 23:59:55
1593.3% 2390 -918.8880524767932 304.4880726742856 33.2 23:59:55
1600.0% 2400 -910.9070536626725 304.2434646065483 33.2 23:59:55
1606.7% 2410 -896.2846011567761 306.69332968717805 33.2 23:59:55
1613.3% 2420 -878.373268073543 292.2824845757948 33.2 23:59:55
1620.0% 2430 -860.848297388211 284.64505141648317 33.2 23:59:55
1626.7% 2440 -844.5527600070445 276.0053264921941 33.2 23:59:55
1633.3% 2450 -834.4046100136227 273.0945496983696 33.2 23:59:55
1640.0% 2460 -834.630329497575 277.3886864716796 33.2 23:59:54
1646.7% 2470 -845.4982843644583 283.4137996220755 33.2 23:59:54
1653.3% 2480 -863.1231044830078 289.8834607225933 33.2 23:59:54
1660.0% 2490 -882.1252444718607 289.9784588990045 33.2 23:59:54
1666.7% 2500 -898.6294151429609 295.895049645454 33.2 23:59:54
There are 200 Argon atoms in the trajectory
There are 19900 Ar-Ar pairs
There are 150 steps in the trajectory
N = 200 V = 8.734223 Delta r = 1.0204046926498413
Number of neighbours = 12.218399999999997
Ans >
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1129.6688440418857
The size of the periodic box is: [Quantity(value=Vec3(x=2.0, y=0.0, z=0.0), unit=nanometer), Quantity(value=Vec3(x=0.0, y=2.0, z=0.0), unit=nanometer), Quantity(value=Vec3(x=0.0, y=0.0, z=2.0), unit=nanometer)]
Minimizing...
Initializing velocities to Boltzmann distribution
Equilibrating...
Simulation beginning...
#"Progress (%)" "Step" "Potential Energy (kJ/mole)" "Temperature (K)" "Speed (ns/day)" "Time Remaining"
1010.0% 1010 -11037.344097508087 248.00036235649742 0 --
1020.0% 1020 -11001.862417591705 243.3029650696762 11.2 23:59:53
1030.0% 1030 -11008.37482680191 244.82340053328423 10.1 23:59:53
1040.0% 1040 -10962.49769247879 240.365895698026 9.9 23:59:52
1050.0% 1050 -11054.384329212799 258.3077088157738 9.77 23:59:52
1060.0% 1060 -11035.718018902435 255.13612224102027 11.3 23:59:53
1070.0% 1070 -10899.471569431915 233.5723612319574 10.6 23:59:53
1080.0% 1080 -10962.720958126678 244.23799187102765 10.5 23:59:52
1090.0% 1090 -11003.059946430816 250.7232571250117 10.4 23:59:52
1100.0% 1100 -10979.354665173187 249.750791817636 11.2 23:59:53
1110.0% 1110 -10955.754880322113 246.9489531201941 11.1 23:59:53
1120.0% 1120 -11021.295889271392 258.5055307931405 10.9 23:59:52
1130.0% 1130 -11012.743394268646 260.346261709388 10.7 23:59:52
1140.0% 1140 -10977.77704800476 252.90311466334225 10.6 23:59:52
1150.0% 1150 -10909.700940502777 243.08933658498492 11.1 23:59:52
1160.0% 1160 -10978.212340725555 253.46870384299925 11 23:59:52
1170.0% 1170 -11048.359794510498 265.53297960452153 10.9 23:59:52
1180.0% 1180 -10921.224354637756 245.38945579065845 10.8 23:59:52
1190.0% 1190 -10943.904252422943 250.03362665281696 11.1 23:59:52
1200.0% 1200 -10961.464344395294 253.70571099939076 11 23:59:52
1210.0% 1210 -10980.301874531402 256.56486147768953 11 23:59:52
1220.0% 1220 -10921.445831669464 247.74929059737283 10.9 23:59:52
1230.0% 1230 -10903.030926121368 247.3817616691715 11.3 23:59:52
1240.0% 1240 -10916.588692082061 247.35984022828634 11.1 23:59:52
1250.0% 1250 -10873.075540913238 239.970684236359 11.1 23:59:52
1260.0% 1260 -10880.54962481369 243.3327258109309 11 23:59:51
1270.0% 1270 -10901.125812901153 251.17401606564417 10.9 23:59:51
1280.0% 1280 -10896.582027805938 251.87885692673706 11.2 23:59:51
1290.0% 1290 -10834.974035633697 245.47322225577614 11.1 23:59:51
1300.0% 1300 -10851.696664227142 246.46644804165433 11 23:59:51
1310.0% 1310 -10876.293958080902 252.65009491177386 11 23:59:51
1320.0% 1320 -10828.175164593353 246.1888389728773 11.2 23:59:51
1330.0% 1330 -10885.634302509918 255.93676721743498 11.1 23:59:51
1340.0% 1340 -10888.660993946685 256.17620067880983 11.1 23:59:51
1350.0% 1350 -10916.447777165069 262.9322348029786 11 23:59:51
1360.0% 1360 -10835.710908306732 249.47992913470586 11.2 23:59:51
1370.0% 1370 -10852.176130188598 254.8037328485614 11.2 23:59:51
1380.0% 1380 -10854.65492571701 254.40923637746832 11.1 23:59:51
1390.0% 1390 -10858.849638832702 258.95503822037307 11.1 23:59:50
1400.0% 1400 -10840.919233692779 261.0248986843371 11 23:59:50
1410.0% 1410 -10845.661785496368 263.2285426492967 11.1 23:59:50
1420.0% 1420 -10850.205460919036 265.07617083472314 11.2 23:59:50
1430.0% 1430 -10821.598274601592 259.4520142202247 11.1 23:59:50
1440.0% 1440 -10861.834379566802 267.19799401974876 11.1 23:59:50
1450.0% 1450 -10759.9472116362 255.9344999265741 11.1 23:59:50
1460.0% 1460 -10757.532201660766 252.75589663675257 11.2 23:59:50
1470.0% 1470 -10750.822967899932 249.70818436034907 11.1 23:59:50
1480.0% 1480 -10783.299579990997 252.21700745981173 11.1 23:59:50
1490.0% 1490 -10782.2121719252 252.91875270126567 11 23:59:50
1500.0% 1500 -10825.65805853714 261.5365353243699 11.2 23:59:50
1510.0% 1510 -10745.6002162825 247.2639841514977 11.1 23:59:50
1520.0% 1520 -10813.757257832183 261.2273560770634 11.1 23:59:49
1530.0% 1530 -10698.86233271469 242.20574753031812 11.1 23:59:49
1540.0% 1540 -10780.13120306839 256.8723331868027 11.2 23:59:49
1550.0% 1550 -10748.390983952178 251.88406809240504 11.2 23:59:49
1560.0% 1560 -10799.531483067169 260.7581507113443 11.1 23:59:49
1570.0% 1570 -10772.078732861175 259.2138425865353 11.1 23:59:49
1580.0% 1580 -10825.765468968048 265.25061706231503 11.2 23:59:49
1590.0% 1590 -10794.467481983795 262.80544196474403 11.2 23:59:49
1600.0% 1600 -10740.20722044815 254.42927219419315 11.1 23:59:49
1610.0% 1610 -10790.687554730071 267.2252892604605 11.1 23:59:49
1620.0% 1620 -10757.25010527481 264.4931795586751 11.1 23:59:49
1630.0% 1630 -10753.256772411956 264.09757211017944 11.2 23:59:49
1640.0% 1640 -10762.446174038543 262.5091336292524 11.2 23:59:49
1650.0% 1650 -10685.967385662689 254.42441978674023 11.1 23:59:48
1660.0% 1660 -10740.74960364212 260.25148356095065 11.1 23:59:48
1670.0% 1670 -10725.104246510162 262.93664897142827 11.2 23:59:48
1680.0% 1680 -10718.09587038864 260.07905653843505 11.2 23:59:48
1690.0% 1690 -10662.131154907836 250.45913388517 11.1 23:59:48
1700.0% 1700 -10684.077846897735 255.0219340626317 11.1 23:59:48
1710.0% 1710 -10670.9543966185 255.37344429372695 11.1 23:59:48
1720.0% 1720 -10746.589588535919 267.0787268995406 11.2 23:59:48
1730.0% 1730 -10719.740359676971 264.51803829121707 11.2 23:59:48
1740.0% 1740 -10753.111447704925 273.2463857354287 11.1 23:59:48
1750.0% 1750 -10769.836231602325 276.59863362576283 11.1 23:59:48
1760.0% 1760 -10762.085411442413 278.9465664534454 11.2 23:59:48
1770.0% 1770 -10715.976421726837 270.74187139249875 11.2 23:59:48
1780.0% 1780 -10736.112938297882 277.3572345716176 11.1 23:59:47
1790.0% 1790 -10796.512878788604 284.29769393892843 11.1 23:59:47
1800.0% 1800 -10722.581728352203 273.358625689258 11.2 23:59:47
1810.0% 1810 -10703.738542927398 270.8464617070629 11.2 23:59:47
1820.0% 1820 -10721.767065418853 271.3726267347859 11.2 23:59:47
1830.0% 1830 -10749.954979313507 276.75081259903914 11.1 23:59:47
1840.0% 1840 -10800.269032848968 284.46949991688285 11.1 23:59:47
1850.0% 1850 -10758.479878677024 280.06061451309574 11.2 23:59:47
1860.0% 1860 -10690.547317398681 270.4776612100597 11.2 23:59:47
1870.0% 1870 -10762.036590946807 284.940176354534 11.1 23:59:47
1880.0% 1880 -10782.785302532806 286.5436337940811 11.1 23:59:47
1890.0% 1890 -10712.458648098602 278.83343858440685 11.1 23:59:47
1900.0% 1900 -10655.808048618926 271.2088219396151 11.2 23:59:47
1910.0% 1910 -10642.042295826568 268.8850692065668 11.1 23:59:46
1920.0% 1920 -10661.447935475006 272.8538614208157 11.1 23:59:46
1930.0% 1930 -10649.697249783172 275.0459060681169 11.1 23:59:46
1940.0% 1940 -10709.890079868926 285.6828147887871 11.2 23:59:46
1950.0% 1950 -10724.758527172698 290.17228218773414 11.2 23:59:46
1960.0% 1960 -10697.332400692596 286.34181918357325 11.1 23:59:46
1970.0% 1970 -10585.00345124115 273.65725802744817 11.1 23:59:46
1980.0% 1980 -10596.880523575439 280.090697280709 11.1 23:59:46
1990.0% 1990 -10601.90964068283 279.57830245256844 11.2 23:59:46
2000.0% 2000 -10704.668254269256 293.1603639453254 11.1 23:59:46
There are 258 waters in the trajectory
There are 33153 O-O pairs
There are 132612 O-H pairs
There are 100 steps in the trajectory
There are 100 steps in the trajectory
Ans >