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Bug #820

dihedral restraints need more documentation

Added by Mark Abraham over 8 years ago. Updated over 5 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Erik Lindahl
Category:
documentation
Target version:
5.0
Affected version - extra info:
Affected version:
N/A
Difficulty:
uncategorized
Close

Description

It seems the documentation of dihedral restraints was done incompletely. There may be some mismatches between the code and the limited documentation in 4.3.3 of the manual (see issue #597). David Mobley reports (http://lists.gromacs.org/pipermail/gmx-users/2011-October/064968.html) that the use of dihre-fc is not documented in the manual. Inspection of mdp_opt.html confirms that.

Assigning to Erik, as he made the commit in 2002 that implemented dihre-fc :)

Related issues

Has duplicate GROMACS - Bug #1149: changes to dihedral restraints need corresponding changes to the manualClosed02/14/2013

Associated revisions

Revision 6d6547c1 (diff)
Added by Rossen Apostolov over 5 years ago

Removed unused parameters and cleanup of inputrec.

Removed optimize_fft, dihre_fc, nstcheckpoint.

Fixes #820, related to #552.

Change-Id: I8d1c3700834e5575972165410b3b29cbb56cba53

History

#1 Updated by Mark Abraham over 8 years ago

  • Target version changed from 4.6 to 4.5.6

#2 Updated by Erik Lindahl about 7 years ago

  • Target version changed from 4.5.6 to 5.0

This has not been used in a long time, so moving to 5.0 - we simply won't have time for the 4.6 timeframe.

#3 Updated by Rossen Apostolov over 5 years ago

  • Project changed from Documentation to GROMACS
  • Category changed from manual to documentation
  • Affected version set to N/A

the issue was moved to project "Gromacs", category "documentation", and the original sub-project "Documentation" was removed.

#4 Updated by Rossen Apostolov over 5 years ago

  • Status changed from New to Fix uploaded

Support for dihre-fc has been removed since 4.6, the variable is now ignored as in https://gerrit.gromacs.org/#/c/3549/

#5 Updated by Rossen Apostolov over 5 years ago

  • Related to Bug #1149: changes to dihedral restraints need corresponding changes to the manual added

#6 Updated by Rossen Apostolov over 5 years ago

  • Related to deleted (Bug #1149: changes to dihedral restraints need corresponding changes to the manual)

#7 Updated by Rossen Apostolov over 5 years ago

  • Has duplicate Bug #1149: changes to dihedral restraints need corresponding changes to the manual added

#8 Updated by Rossen Apostolov over 5 years ago

  • Status changed from Fix uploaded to Resolved
  • % Done changed from 0 to 100

#9 Updated by Erik Lindahl over 5 years ago

  • Status changed from Resolved to Closed

Resolved in the sense that we don't support them anymore. This would be a nice feature to have, but it will require that somebody takes the time to do it. I'll try to look into it for 6.0.

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