Re: [AMBER] vlimit exceeded for step

From: Thomas Cheatham III <tec3.utah.edu>
Date: Fri, 9 Apr 2010 09:02:34 -0600 (Mountain Daylight Time)

> 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
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