[gmx-users] gmx rms vs. trjconv

2018-07-05 Thread mhuhtala
Never mind my previous question about using trjconv for fitting in RMSD calculations. It does produce identical results compared to using gmx rms alone. I just had a subtle error in atom numbering, which resulted in bogus RMSD values. -- Gromacs Users mailing list * Please search the

[gmx-users] gmx rms vs. trjconv

2018-07-05 Thread mhuhtala
I ran into what seems to be a bug, namely that the -skip option in gmx rms doesn't seem to do anything. The output always has the RMSD values for all frames, even if -skip is specified. I filed a bug (https://redmine.gromacs.org/issues/2565). Then I resorted to trjconv to do the skipping