I'm doing a constrained md on a crystal structure
docked with a ligand. It gives an error message below.
I'm just curious what the deep problem might be.
Eric
md.in############################
&cntrl
imin=0,
ntc=3, ntf=3,
cut=12.0,
ntpr=50,ntwx=50
nstlim = 500000, dt=0.002,
ntt=1, tempi=0.0, temp0=298.0, tautp=1.0,
ntx=5, irest=1, ntb=0,ntr=1
nscm = 1000,
&end
freeze residue 5TS
500
RES 219
End of md.out#########################
vlimit exceeded for step 371691 ; vmax =
24.0104829598298
vlimit exceeded for step 371696 ; vmax =
23.6314819228428
Coordinate resetting (SHAKE) cannot be
accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 2 1651 3344
3355
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
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Received on Thu Dec 05 2002 - 10:42:42 PST
