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Bug #2565

gmx rms -skip does not skip

Added by Mikko Huhtala 5 months ago. Updated 3 months ago.

Status:
Closed
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.

Associated revisions

Revision 9801bd62 (diff)
Added by Paul Bauer 4 months ago

Fix -skip option for gmx rms

Made sure request to skip points is honored.

Fixes #2565

Change-Id: I518d3f91861f89426020861d0382f5e689f33ba0

History

#1 Updated by Gerrit Code Review Bot 4 months ago

Gerrit received a related patchset '1' for Issue #2565.
Uploader: Paul Bauer ()
Change-Id: gromacs~release-2018~I518d3f91861f89426020861d0382f5e689f33ba0
Gerrit URL: https://gerrit.gromacs.org/8112

#2 Updated by Paul Bauer 4 months ago

  • Status changed from New to Resolved

#3 Updated by Paul Bauer 3 months ago

  • Status changed from Resolved to Closed

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