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Feature #895

g_rmsf previous frame as reference

Added by Manuel Luitz over 7 years ago. Updated over 6 years ago.

Status:
In Progress
Priority:
Normal
Assignee:
-
Category:
-
Target version:
Difficulty:
uncategorized
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Description

The previous frame of a trajectory can be used as reference structure instead of the fixed frame given with the -s flag. With this measure, the relative mobility of an atom during the simulation can be measured.

The patch invents a new commandline switch -prev to the g_rmsf tool.

This patch includes the fix for Bug #894

History

#1 Updated by Roland Schulz about 7 years ago

Could you please upload the patch to gerrit.gromacs.org? Please let us know on if you have any problems.

#2 Updated by Mark Abraham over 6 years ago

  • Target version set to future

https://gerrit.gromacs.org/#/c/1462/ needs to go on master branch

#3 Updated by Mark Abraham over 6 years ago

  • Status changed from New to Accepted

#4 Updated by Mark Abraham over 6 years ago

  • Status changed from Accepted to In Progress

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