[gmx-users] how to pick out the positions of one molecule during the MD simulation
spoel at xray.bmc.uu.se
Sun Oct 19 17:25:02 CEST 2003
On Sun, 2003-10-19 at 17:12, xiaoyi li wrote:
> Dear gmx-users,
> After run the MD by gromacs, I want to know the position change of one
> molecule of the system during the MD simulation. May I pick out the
> positions of one molecule during the period?
Yes, use trjconv with an index file
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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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