Hi Lan,
> equilibrate the solvent. Anything else we could consider?
A few things you could try. First of all remove all the extra commas from
the last item in each namelist - some compilers don't like this. Second
specify the restraint force as 10.0 instead of 10 since it is a float. I.e.
MD heating from 0 to 300K with restraints on the solute
&cntrl
imin = 0, ntpr = 100, ntwx = 100, ntwe = 100, ntwr = 1000,
nstlim =10000, dt = 0.001,
ntb = 1,cut = 8, ntr = 1, ntc = 2, ntf = 2, nmropt = 1,
tempi = 0.0, temp0 = 300.0, ntt = 1, tautp = 0.5
&end
&wt
type='TEMP0', istep1=0, istep2=500,
value1=0.0, value2=300.0
&end
&wt
type='TEMP0', istep1=500, istep2=20000,
value1=300.0, value2=300.0
&end
&wt
type='END'
&end
Group input for restraint atoms
10.0
RES 1 1
END
END
If that doesn't work try it out without the weight change info and see if
you can get it to work with just the restraints, as a test.
All the best
Ross
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|\oss Walker
| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
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Received on Tue May 31 2005 - 17:53:00 PDT
