> When I set up dt=0.001, everything goes well. However, when I try
> dt=0.002, some bugs appeared! I even found someone even asked such
> question in the mail-list, but I still found it could not solve my
> problem. Can anyone give me some help?
>
> NSTEP = 0 TIME(PS) = 520.000 TEMP(K) = 301.82 PRESS = 0.0
> Etot = -2855.6283 EKtot = 8299.2936 EPtot = -11154.9219
> BOND = 4225.1312 ANGLE = 3334.7581 DIHED = 4614.4087
> 1-4 NB = 1561.4318 1-4 EEL = 17477.0703 VDWAALS = -2055.3714
> EELEC = -40323.2236 EHBOND = 0.0000 RESTRAINT = 10.8731
> EAMBER (non-restraint) = -11165.7950
> ------------------------------------------------------------------------------
>
> vlimit exceeded for step 2; vmax = 20.7518
>
> fcap=10.0,
> ivcap=0,
> tol=0.000001,
> ntr=1, restraint_wt=10.0, restraintmask=':1-90, 93-140, 151-180, 196-234, 242-256, 265-278, 283-310, 322-360, 371-410',
> &end
You likely need to reduce the force constants for the fcap and
restraint_wt; I would try something like fcap = 1.5, restraint_wt = 5.0,
--tec3
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Received on Fri Apr 09 2010 - 08:30:04 PDT
