I have decrease dt value. I am running at two values. One as dt=0.0002 and
another as dt=0.001. Both are running.
Does anybody know how dt affects to my calculation? Thank you.
Denis.
On Nov 29, 2007 11:43 AM, Denis Courtier <amber982.gmail.com> wrote:
> Hello everybody.
>
> I am trying to run a polarizable force field, ff02pol.r1.
>
> But, I got an error. Now, it is in md step. The error in my output file
> is:
>
> vlimit exceeded for step 5; vmax = 36.3511
> vlimit exceeded for step 6; vmax = **********
>
> Coordinate resetting (SHAKE) cannot be accomplished,
> deviation is too large
> NITER, NIT, LL, I and J are : 0 0 9 8 9
>
> Note: This is usually a symptom of some deeper
> problem with the energetics of the system.
>
> My input files, for minimization and md, are:
>
> Initial min-n
> &cntrl
> ipol=1
> imin=1, maxcyc=2500, ncyc=1000,
> cut=8.0, ntb=1,ntc=2,ntf=2
> /
> and
>
> 300K constant temp MD
> &cntrl
> ipol=1
> imin=0, ntb=1
> cut=8.0, ntc=2, ntf=2,
> tempi=300.0, temp0=300.0,
> ntt=3, gamma_ln=1.0,
> nstlim=520000, dt=0.002,
> ntpr=50, ntwx=50,
> /
>
> Can anybody help me? How can i control vlimit? Where is the origin of my
> problem? Does i have to change the ensemble?
>
> Thank you in advance.
>
>
> Denis.
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Received on Sun Dec 02 2007 - 06:07:19 PST
