Hello:
I have been running the following Sander script to run MD dynamics at
constant T with Andersen thermostat
(ntt=2), scaling T from 0 K to 300 K in 15ps :
MD of receptor and solvent
&cntrl
imin=0, nmropt=1,ntx=1, irest=0,
ntxo=1, ntpr=250, ntave=10000,
ntwx=1000, ntwv=0, ntwe=1000, ntwr=1000, iwrap=1,
ntf=2, ntb=1, dielc=1., cut=10.,
scnb=2., scee=1.2,
nstlim=7500000,
t=0., dt=0.002,
ntt=2, temp0=300., tautp=0.2,
ntc=2,
&end
&wt type='TEMP0', istep1=0, istep2=250,
value1=2., value2=10., &end
.......................
&wt type='TEMP0', istep1=7251, istep2=7500,
value1=290., value2=300., &end
&wt type='TEMP0', istep1=7501, istep2=50000,
value1=300., value2=300., &end
&wt type='END', &end
&rst iat(1) = 0, &end
Discarding the first 200ps, it seems that average T oscillates
around 310K. That is, 10K above the given target T. I had run the same
calcs
using Langevin dynamics (ntt=3) for scaling from 0 to 300K and then
using Andersen for the equilibration-production run, and I also have
observed
this effect. What have I been doing wrong? I have been told not to run
my production run at constant P because the solvent is represented by a
methane box, and
allegedly, constant P would not work right...
Arantxa Sanz
Postdoctoral Researcher
Laboratori de Medicina Computacional
Facultat de Medicina, Universitat Autònoma de Barcelona
08193 Bellaterra
SPAIN
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Received on Fri Jan 21 2005 - 19:53:00 PST
