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Bug #2245

Swap code does not do PBC correctly

Added by Berk Hess about 3 years ago. Updated about 3 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
mdrun
Target version:
Affected version - extra info:
any version with swap
Affected version:
Difficulty:
uncategorized
Close

Description

The swap (computational electrophysiology) code uses the initial box instead of the current box to correct distances for PBC. For checking distance to a channel, this likely went unnoticed if the channel doesn't cross the periodic boundary. For making molecules whole this would certainly be an issue, but maybe only single atomic ions have been used.

Associated revisions

Revision 149c6633 (diff)
Added by Berk Hess about 3 years ago

Fix PBC bugs in the swap code

Fixes #2245

Change-Id: I90e2bed71a2499c63794e420dca383d91e6fc86c

History

#1 Updated by Gerrit Code Review Bot about 3 years ago

Gerrit received a related patchset '1' for Issue #2245.
Uploader: Berk Hess ()
Change-Id: gromacs~release-2016~I90e2bed71a2499c63794e420dca383d91e6fc86c
Gerrit URL: https://gerrit.gromacs.org/6910

#2 Updated by Berk Hess about 3 years ago

  • Status changed from New to Fix uploaded

#3 Updated by Berk Hess about 3 years ago

  • Status changed from Fix uploaded to Resolved

#4 Updated by Mark Abraham about 3 years ago

  • Status changed from Resolved to Closed

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