#Creating AMBER system...
#Creating OpenMM Modeller instance...
#Creating integrator...
#Creating Simulation object...
#Setting positions...
#Minimizing energy...
#Writing PDB...
#"Step","Potential Energy (kJ/mole)","Temperature (K)"
50,-817608.589062,242.327980013
100,-800012.098711,279.816402468
150,-792340.753061,293.481982826
200,-789795.729218,297.95151107
250,-788683.703328,299.597907463
300,-788271.847111,299.389047263
350,-790354.470352,301.419774553
400,-789684.069219,301.279174409
450,-790671.265188,301.135777869
500,-791778.175857,303.661168325
550,-790107.259553,302.260786386
600,-791151.051724,301.877107666
650,-791813.874093,301.271165681
700,-792560.833711,299.654700338
750,-793023.935768,302.655078349
800,-792616.649095,302.225112978
850,-792946.477034,301.591129807
900,-793282.79035,300.44033197
950,-793436.564232,299.824779275
1000,-793523.975025,298.86280296
1050,-793851.475518,300.314137711
1100,-793366.004012,300.831459251
1150,-794241.854306,302.315015116
1200,-793798.83805,300.951887218
1250,-794443.66775,301.898346302
1300,-793781.655401,300.129763183
1350,-792572.801566,300.288069268
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1550,-792910.21317,300.766424516
1600,-793972.375777,304.37582941
1650,-794312.925831,302.619311749
1700,-794244.663482,300.109001006
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1800,-795271.324865,301.056916473
1850,-795926.22633,301.375205135
1900,-794650.441088,300.597466404
1950,-794950.310846,301.379307407
2000,-793167.864035,302.078162105
2050,-794463.76311,301.98322496
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2150,-795603.593758,300.32086424
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2300,-795920.680595,299.51873269
2350,-796536.019617,300.158449433
2400,-796053.07046,300.4998826
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