Check your ntx option. I don't know what 7 does (it's not in the manual),
but 5 is probably the one you want unless you are using binary restart
files (are those in common use anymore?). If the velocities aren't read
then temperature regulation will be reset so to speak and give rise to
behavior as you described.
Regards,
Brian
On Fri, Jun 1, 2012 at 11:42 AM, David A Case <case.biomaps.rutgers.edu>wrote:
> On Fri, Jun 01, 2012, Sajeewa Pemasinghe wrote:
> >
> > The problem is the temperature at which the heating up ends is 300K. So
> the
> > next step should start at 300K and because I have used a heat bath,
> should
> > ideally stick around 300K. But what happens is that the next step
> > (equilibration) starts at 200K
>
> Sounds like you have a problem that cannot be debugged remotely. Look
> carefully at all the energies in the last step of the previous run and the
> first step of the restart (using ntpr=1). Maybe that will help you hone
> in on
> what is happening. Double-check all your file names, and all the
> parameters
> in the mdin file, to make sure they are the same from one run to the next.
>
> ....dac
>
>
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--
================================ Current Address =======================
Brian Radak : BioMaPS
Institute for Quantitative Biology
PhD candidate - York Research Group : Rutgers, The State
University of New Jersey
University of Minnesota - Twin Cities : Center for Integrative
Proteomics Room 308
Graduate Program in Chemical Physics : 174 Frelinghuysen Road,
Department of Chemistry : Piscataway, NJ
08854-8066
radak004.umn.edu :
radakb.biomaps.rutgers.edu
====================================================================
Sorry for the multiple e-mail addresses, just use the institute appropriate
address.
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Received on Fri Jun 01 2012 - 16:00:02 PDT
