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Bug #2267

dV/dlambda for walls incorrect

Added by Berk Hess almost 2 years ago. Updated almost 2 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
mdrun
Target version:
Affected version - extra info:
all versions with walls
Affected version:
Difficulty:
uncategorized
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Description

The free-energy derivative dV/dlambda for walls, which can be perturbed by changing atom types of non-wall atoms, only contains the B-state contribution.

Associated revisions

Revision 47d74b51 (diff)
Added by Berk Hess almost 2 years ago

Fix incorrect dV/dlambda for walls

The free-energy derivative dV/dlambda for walls, which can
be perturbed by changing atom types of non-wall atoms, only
contained the B-state contribution.

Fixes #2267

Change-Id: I7c6d1b57d1e0e173e1461d55855df45c489e082a

History

#1 Updated by Gerrit Code Review Bot almost 2 years ago

Gerrit received a related patchset '1' for Issue #2267.
Uploader: Berk Hess ()
Change-Id: gromacs~release-2016~I7c6d1b57d1e0e173e1461d55855df45c489e082a
Gerrit URL: https://gerrit.gromacs.org/7019

#2 Updated by Berk Hess almost 2 years ago

  • Status changed from In Progress to Fix uploaded

#3 Updated by Berk Hess almost 2 years ago

  • Status changed from Fix uploaded to Resolved

#5 Updated by Erik Lindahl almost 2 years ago

  • Status changed from Resolved to Closed

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