----- Original Message ----- From: poj...@icp.uni-stuttgart.de Date: Saturday, August 28, 2010 2:11 Subject: [gmx-users] Saving velocities To: gmx-users@gromacs.org
> Hi, > > Does anybody knows how to save the velocities of a group of particles > every N time steps without having to write the .trr file for the whole > system? I mean my system has two kinds of molecules say A and > water what > I want is to save the velocities for the atoms in the molecule A > every certain number of steps. The .trr file seems to be very big. > Therefore I just want to write the velocities of the molecule A which > is small. It can't be done inside mdrun. The best you can do is use trjconv on the full .trr to select only the desired group, having defined a suitable index group first. Then you can discard the full .trr. Mark
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