[gmx-developers] Fwd: [gmx-users] Re: REMD restarts
ksr at chemistry.umass.edu
Tue Aug 2 23:14:31 CEST 2005
Really sorry, since I've managed to post this wrong 2X, it should have
gone to the developers list.
Begin forwarded message:
> Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> 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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