[gmx-users] grompp question

David van der Spoel spoel at xray.bmc.uu.se
Fri May 10 11:21:43 CEST 2002

On Fri, 10 May 2002, Y. U. Sasidhar wrote:

>We would like to run several 1 ns runs. For each run we would like to
>use the postions and velocities of the previous run ( gen_vel=no). To
>prepare tpr file for the run should we use grompp -t
>after_md_run_previous.trr or tpbconv program ?

you can quite easy use tpbconv:

tpbconv -s topol -f traj.trr -o continue -extend 1000

this will avoid the need to edit mdp files.

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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