[gmx-users] Program trjconv question
David van der Spoel
spoel at xray.bmc.uu.se
Thu Oct 16 11:28:01 CEST 2003
On Thu, 2003-10-16 at 10:58, PeiQuan Chen wrote:
> Dear gmx-users,
> In the manual of Gromacs, It show that it is possible to select part of your trajectory and write it out
> to a new trajectory file, e.g. for leaving out the water from a trajectory of a protein in water.
> I have done a MD of a protein in water, and I want to make a new trajectory files, which It only contains
> the trajectory of the protein. So I think the trjconv program can help me, but I failed.
> The command line I used to extract the trajectory of protein is following:
> trjconv -f traj.trr -o newtraj.trr -b 0 -e 1000
> But this command only make a trajectory file that contains both protein and waters trajectory.
> Could anybody tell me help to resolve this problem?
use an index file
> Thank you in advance!
> Sincerely yours
> PeiQuan Chen
> PeiQuan Chen Department of Chemistry, Nankai University
> WeiJin Road 94, TianJin, 300071, P.R.China
> phone: (86)2223506728 Mobile Phone: (+86)13920675030
> gromacs at 163.com
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David van der Spoel, PhD, Assist. 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
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