[gmx-users] continuation with new mpd
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.
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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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