[gmx-users] set gen_vel

David spoel at xray.bmc.uu.se
Tue May 24 21:16:40 CEST 2005


On Tue, 2005-05-24 at 15:43 -0300, Jair wrote:
> When I restart a md run I use the following command:
>   %  tpbconv -s topol.tpr -f traj.trr -e md.edr -n index.ndx -time xxx.x -o 
> restart.tpr
> and
>   % mdrun -s restart.tpr -o traj2.trr -c prot2.gro -g md2.log -e md2.edr
> 
> But in the the initial md.mdp file I set gen_vel = yes
> Restarting a simulation in this way is like starting a new one? Should I run 
> grompp again?
No, you make the original simulation longer in this manner.

> Thanks
> 
> JJVC
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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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