Bug #820
dihedral restraints need more documentation
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
Associated revisions
History
#1 Updated by Mark Abraham almost 9 years ago
- Target version changed from 4.6 to 4.5.6
#2 Updated by Erik Lindahl over 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 about 6 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 about 6 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 about 6 years ago
- Related to Bug #1149: changes to dihedral restraints need corresponding changes to the manual added
#6 Updated by Rossen Apostolov about 6 years ago
- Related to deleted (Bug #1149: changes to dihedral restraints need corresponding changes to the manual)
#7 Updated by Rossen Apostolov about 6 years ago
- Has duplicate Bug #1149: changes to dihedral restraints need corresponding changes to the manual added
#8 Updated by Rossen Apostolov about 6 years ago
- Status changed from Fix uploaded to Resolved
- % Done changed from 0 to 100
Applied in changeset 6d6547c1df7725f596e437745b6940db85a7263e.
#9 Updated by Erik Lindahl about 6 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.
Removed unused parameters and cleanup of inputrec.
Removed optimize_fft, dihre_fc, nstcheckpoint.
Fixes #820, related to #552.
Change-Id: I8d1c3700834e5575972165410b3b29cbb56cba53