Re: [gmx-users] g_traj -ox -com slight inconsistency

Hi Chris, I noticed something similar some time ago. The issue is that the masses are read from atommass.dat according to the atom name, if you do not support a tpr file (that is with -s a.gro). In that case, sometimes the wrong mass is used. In my structure I had a hydrogens called HG (for H

[gmx-users] g_traj -ox -com slight inconsistency

Dear Users: I have noticed an inconsistency with g_traj -ox -com output when using -f a.gro and either -s a.gro or -s a.tpr where a.tpr was constructed from a.gro. There does not appear to be any difference when not using the -com flag. The difference is on the order of <=0.008 nm so I suppo