my min.in file is :
in vacuo minimization
&cntrl
imin = 1,
maxcyc = 500,
ncyc = 200,
ntpr=1,
ibelly=1,
bellymask=:473-478,
ntb = 0,
cut = 16
while running dynamincs my md1.in file is :Initial MD equilibration
&cntrl
imin=0, irest=0,
nstlim=2000,dt=0.001, ntc=1, ibelly=1,
bellymask=:473-478,ntpr=20, ntwx=20,
cut=16, ntb=0, igb=1,
ntt=3, gamma_ln=1.0,
tempi=0.0, temp0=300.0,
But have got error stating When igb>0, the moving part must be at the
start of the molecule. This does not seem
to be the case here.Revert please how to set the parameters...thanks in
advance
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Received on Sat Jan 02 2010 - 05:30:03 PST
