[gmx-developers] Fwd: [gmx-users] Re: REMD restarts

[David]

On Tue, 2005-08-02 at 17:14 -0400, Ken Rotondi wrote:
> 
> 
> ______________________________________________________________________
> 
> Hi, 
> 
> Really sorry, since I've managed to post this wrong 2X, it should have
> gone to the developers list.
> 
> Ken
> 
> 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.
That's correct, just like a normal run. 

-- 
David.
________________________________________________________________________
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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++