[gmx-developers] Fwd: [gmx-users] Re: REMD restarts
spoel at xray.bmc.uu.se
Wed Aug 3 08:12:07 CEST 2005
On Tue, 2005-08-02 at 17:14 -0400, Ken Rotondi wrote:
> 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-
> 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.
That's correct, just like a normal run.
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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