[gmx-users] continuation with new mpd

David spoel at xray.bmc.uu.se
Tue Feb 25 19:49:09 CET 2003

On Tue, 2003-02-25 at 20:35, Giorgos Karvounis wrote:
> Dear all,
> i have this little problem with a continuation run. Using tpdconv i
> select a frame from my original run and create a new.tpr  I would like
> now to use this new.tpr but i want to change the mdp parameters, eg i
> want to write velocities and co-ordinates more frequently than the
> original run. Is this possible and if yes how?

you'll have to use grompp -t traj.trr
be sure to set gen_vel = no and unconstrstart = yes in your mdp file.
> thanks
> Giorgos
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Groeten, David.
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
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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