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Feature #1053

L-BFGS doesn't use constraints or call do_em_step

Added by Mark Abraham over 6 years ago. Updated over 6 years ago.

Status:
In Progress
Priority:
Normal
Assignee:
Berk Hess
Category:
mdrun
Target version:
future
Difficulty:
uncategorized
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Description

http://lists.gromacs.org/pipermail/gmx-developers/2012-November/006433.html

Associated revisions

Revision 1f387a48 (diff)
Added by Mark Abraham over 6 years ago

Added fatal error for constraints + L-BFGS minimizer

Refs #1053

Change-Id: I0fd609918927883fc9ec20d0599a48e396d81d94

History

#1 Updated by Mark Abraham over 6 years ago

  • Status changed from New to In Progress

https://gerrit.gromacs.org/2049 prevents people generating garbage, at least.

Once that commit's in, I will re-target this patch to future, unless you're keen to fix it for 4.6.1, Berk.

#2 Updated by Mark Abraham over 6 years ago

  • Target version changed from 4.5.6 to future

#3 Updated by Berk Hess over 6 years ago

  • Tracker changed from Bug to Feature

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