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?
Use xtc_grps in the .mdp file, or use trjconv after the fact to extract the
coordinates you want.
-Justin
Thank you
Lin
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--
========================================
Justin A. Lemkul
Graduate Research Assistant
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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