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 - 06:07:18 PST
