[gmx-users] mdrun -multi ???

[David]

On Wed, 2005-04-06 at 10:49 -0700, Selvakumar wrote:
> Hi gmx users,
> 
> i m trying to run a replica exchange method for my peptide (20 aa)
> with diff temp of (250, 300, 350, 400, 450, 500, 550, 600, 650, 700)K.
> 
> How to set these parameters and what is the cmd options for mdrun -
> multi ???
You must prepare N tpr files with different coupling temperatures. Then
you start mdrun with the -repex option. You need the latest CVS code to
do this, but it works fine.
> 
> Thanks in advance
> 
> Selva
> 
>  
> 
> 
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-- 
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
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