Hi everyone,
I am trying to equilibrate a box of mixture water DMSO/Water created thanks to packmol software. During the equilibration step I get this error:
vlimit exceeded for step 0; vmax = 128.9242
Coordinate resetting (SHAKE) cannot be accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 1 35579 45871 45873
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
My input file was:
Equilibration
&cntrl
imin=0, irest=0, ntx=1,
nstlim=100, dt=0.002,
ntc=2, ntf=2,
ntb=2, ntp=1, taup=2.0,
ntpr=1, ntwx=1, ntwr=1,
ntt=3, gamma_ln=2.0,
temp0=300.0,iwrap=1,
/
And my minimization input file was:
minimization
&cntrl
imin=1, maxcyc=5000, ncyc=2500,
cut=10.0, ntb=1,
ntc=1, ntf=1,
ntpr=10,
/
Minimization steps worked without any problems.
Thanks in advance for help,
Regards,
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Received on Mon Feb 24 2014 - 02:00:03 PST
