Dear Amber users,
During my MD run I got such as error about shake, please see below
vlimit exceeded for step 0; vmax**********
Coordinate resetting (SHAKE) was not accomplished,
within 3000 iterations
Note: this is usually a symptom of some deeper problem with the energetics
of the system
my input file was:
ntx=1, irest=0, ntpr=1000, ntwx=1000, ntwr=10000,
ntf=2, ntb=2, cut=9.0, nsnb=10,
ntr=0,
imin=0, nstlim=1000000, dt=0.002,
tempi=50.0, temp0=300.0, ig=71277,
ntt=1,tautp=0.5, vlimit=20,
ntp=1, pres0=1.0, comp=44.6, taup=0.2,
ntc=2, tol=0.00005,
&end
Any suggestions please
with regards
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Received on Sun Sep 23 2012 - 00:00:02 PDT
