[gmx-users] Re: REMD restarts
ksr at chemistry.umass.edu
Tue Aug 2 23:07:10 CEST 2005
This bounced after accidently sending to gmx-developers-request
On Aug 2, 2005, at 4:40 PM, Ken Rotondi wrote:
> Hi all,
> Forgive me for asking, since this seems obvious, but to re-start a
> finished or crashed REMD run would I use the following?
> tpbconv -s topol0(original).tpr -f run.trr -e run.edr -o
> topol0(restart).tpr -time (frame I want to restart from) -until (how
> far I want to run)
> repeated for the number of .tpr files I have
> followed by
> mpirun -np (#tprfiles) mdrun -multi etc.
> Again, it seems obvious, but I'd like conformation...
> Thanks as always,
> K.S. Rotondi Ph.D.
> Research Fellow
> The Gierasch Laboratory
> Department of Biochemistry and Molecular Biology
> University of Massachusetts-Amherst
> Phone: 413-545-1250
> Fax; 413-545-3291
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