Dear all,
I am getting the following error for my MD simulation:
Coordinate resetting (SHAKE) cannot be accomplished, deviation
is too large
NITER, NIT, LL, I and J are : 0 1 7 16 28
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
My input file is the following:
310K constant temp MD
&cntrl
imin=0, ntb=1,
cut=8.0, ntc=3, ntf=3,
tempi=310.0, temp0=310.0,
ntt=3, gamma_ln=50,
nstlim=10000, dt=0.005,
ntpr=1, ntwx=1,
/
Does anyone have any idea why this occurs? Does it have anything to do with
the timestep?
Thank you for your time,
Lili
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Received on Wed Jul 25 2007 - 06:07:42 PDT
