[gmx-users] How can I record only molecule trajectory ?

David van der Spoel spoel at xray.bmc.uu.se
Sun Mar 15 16:23:45 CET 2009

Chih-Ying Lin wrote:
> Hi
> The command
> mdrun  -o   traj.trr  -x  traj.xtc
> and then, the two files, traj.trr or traj.xtc will record the
> trajectory of all the molecules of the simulated system.
> How can I record only molecule trajectory with some command?
If you mean protein only then check either trjconv or xtc_grps (mdp 
> Thank you
> Lin
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David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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