On Sat, May 13, 2017, kungking Hanpaibool wrote:
>
> NSTEP = 20 TIME(PS) = 0.040 TEMP(K) = NaN PRESS = 0.0
> Etot = NaN EKtot = NaN EPtot = **************
> BOND = ************** ANGLE = 688184.4339 DIHED = 15445.5362
> 1-4 NB = 318454.5089 1-4 EEL = -716.7853 VDWAALS = **************
> EELEC = -243053.9862 EHBOND = 0.0000 RESTRAINT = **************
> EAMBER (non-restraint) = **************
> ------------------------------------------------------------------------------
You seem to have a very bad starting structure, although it's worth setting
ntpr=1 to print out every step in a short simulation.
Use the checkoverlap command in cpptraj to look for bad contacts. You also
appear to have some bonds that are very bad.
Generally, these problems are hard to debug via email. Did you minimize your
structure first? Does the energy at the first step of MD match that at the
last step of minimization?
....dac
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Received on Sun May 14 2017 - 06:00:07 PDT
