after performing minimisation of complex in 3 steps with following input
files
minimization
&cntrl
imin=1, ntx=1,
maxcyc = 1000, ncyc = 500,
ntc=2, ntf=2,
ntb = 1,
ntpr=50,
cut = 8.0,
ntr=1,
restraint_wt=2.0
restraintmask=':1-233',
/
for second step
minimization
&cntrl
imin=1, ntx=1,
maxcyc = 500, ncyc = 250,
ntc=2, ntf=2,
ntb = 1,
ntpr=50,
cut = 8.0,
ntr=1,
restraint_wt=1.0
restraintmask=':1-233',
/
for third step
Minimization
&cntrl
imin=1, ntx=1,
maxcyc=2500,ncyc=1000,
ntc=2, ntf=2,
ntb=1, ntp=0,
ntpr=50,
cut=8.0,
ntr=0,
/
then i performed heating with input file below which is giving error as :-
this is usually a syptom of some deeper problem with the energetics of the
system
molecular dynamics equilibration run-heat
&cntrl
imin=0, ntx=1,
ntb=1,cut=8.0,
ntp=0,
ntc=2,
ntf=2,
ntt=3, tempi=0.0, temp0=300.0, gamma_ln=5.0,
vlimit=20,
nstlim=25000, dt=0.002,
iwrap=1, nscm=1000, ioutfm=0,
ntpr=500, ntwr=500, ntave=500, ntwx=500,
ntr=1,
restraint_wt=2.0,
restraintmask=':1-233',
/
error in heat.out:
vlimit exceeded for step 9; vmax = 96.4588
Coordinate resetting (SHAKE) cannot be accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 2 1945 3878 3879
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
please help,
with regards
Rameshwar Prajapati
NIPER Mohali
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Received on Sun Aug 01 2010 - 23:00:04 PDT
