Dear All
I am using amber 14 for molecular dynamics simulation that was stopped without giving any error at 12 ns ,19 ns ,29 ns of different protein ligand complex . I can't understand what is the reason behind this .In Prod.info file 0f 12ns is
NSTEP = 5783100 TIME(PS) = 12566.200 TEMP(K) = 300.70 PRESS = -407.9 Etot = -30562.5651 EKtot = 6624.5260 EPtot = -37187.0911 BOND = 235.2200 ANGLE = 552.9646 DIHED = 767.3419 1-4 NB = 231.3599 1-4 EEL = 4520.1681 VDWAALS = 6895.1572 EELEC = -50389.3028 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2911.0340 VIRIAL = 3844.8154 VOLUME = 106013.5791 Density = 1.0554 Ewald error estimate: 0.2098E-03 ------------------------------------------------------------------------------ | Current Timing Info | ------------------- | Total steps : 25000000 | Completed : 5783100 | Remaining : 19216900 | | Average timings for last 100 steps: | Elapsed(s) = 2.71 Per Step(ms) = 27.07 | ns/day = 6.38 seconds/ns = 13532.80 | | Average timings for all steps: | Elapsed(s) = 181035.03 Per Step(ms) = 31.30 | ns/day = 5.52 seconds/ns = 15652.08 | | Estimated time remaining: 167.1 hours.
I want to know why the simulation is stop . I need to restart a molecular dynamics calculation what should I do now? Thanks
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