[gmx-users] Restart dmpc membrane

David van der Spoel spoel at xray.bmc.uu.se
Wed Jun 2 12:25:08 CEST 2004

On Wed, 2004-06-02 at 11:34, Xavier Periole wrote:
> You must have to generate a new .tpr from a modifed .mdp. You can use
> the confout.gro at the end of the simulation. The velocities are there 
> not at
> the same level of precision but even with a tpbconv you can not reproduce
> the same trajectory as if it had not stoped.

you can also use grompp -t traj.trr to get full precision.
remember to turn of gen_vel and set unconstrained start = yes
don't know whether grompp reads an energy file as well..

> XAvier
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
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

More information about the gromacs.org_gmx-users mailing list