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Bug #2050

amber03 HIP charges are wrong

Added by Mark Abraham about 4 years ago. Updated about 4 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
mdrun
Target version:
Affected version - extra info:
probably all since 4.5
Affected version:
Difficulty:
uncategorized
Close

Description

As reported on the AMBER mailing list by David Case, "FWIW: the only other change I see is a change to the HIP charges in Nov.
2005--logs are unclear about why this change was made. As Carlos suggested, you might want to try to contact Yong Duan directly."

http://ffamber.cnsm.csulb.edu/ffamber.php reports the GROMACS validations were done with AMBER 8.0, which was released in 2004, so will not have this change.

Associated revisions

Revision 998b749e (diff)
Added by Mark Abraham about 4 years ago

Fix amber03 HIP charges

These were changed in Nov 2005, and now match AmberTools 16

Fixes #2050

Change-Id: I191b60c6acd2f521b3481578114ff48fca0979e5

History

#1 Updated by Gerrit Code Review Bot about 4 years ago

Gerrit received a related patchset '1' for Issue #2050.
Uploader: Mark Abraham ()
Change-Id: I191b60c6acd2f521b3481578114ff48fca0979e5
Gerrit URL: https://gerrit.gromacs.org/6172

#2 Updated by Mark Abraham about 4 years ago

  • Status changed from New to Fix uploaded

#3 Updated by Mark Abraham about 4 years ago

  • Status changed from Fix uploaded to Closed

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