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Bug #2565

gmx rms -skip does not skip

Added by Mikko Huhtala 14 days ago.

Status:
New
Priority:
Normal
Assignee:
-
Category:
-
Target version:
-
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

Using the -skip option in gmx rms seems to have no effect. The output .xvg file with the RMSD values has all frames listed regardless. E.g. testing on the first 100 ps of a trajectory that has one frame per 1 ps, I get the same number of lines in the xvg output with these two commands

gmx rms -s topol.tpr -f traj_comp.xtc -fit rot+trans -e 100 -n index.ndx

gmx rms -s topol.tpr -f traj_comp.xtc -fit rot+trans -e 100 -skip 20 -n index.ndx

This is on Gromacs 2018.1. Haven't tested 2018.2 yet.

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