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Feature #1161

Fix AMBER GB/SA parameters

Added by Justin Lemkul about 4 years ago. Updated almost 3 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
preprocessing (pdb2gmx,grompp)
Target version:
Difficulty:
uncategorized
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Description

As noted in [[http://lists.gromacs.org/pipermail/gmx-users/2012-November/076230.html]], agreement between GROMACS GB/SA and AMBER11 is improved with the posted modifications to gbsa.itp.

Associated revisions

Revision 3c09f4c1 (diff)
Added by Erik Lindahl almost 3 years ago

Updated Amber GBSA parameters

Updated parameters according to Per Larsson's post on
gmx-users in November 2012 (076230.html) that found energies
to agree to at least within 0.2kJ/mol (OK, not great).

Fixes #1161.

Change-Id: I1666238c332fb9d8cc82ab6faea672e016d78757

History

#1 Updated by Justin Lemkul about 4 years ago

  • Target version changed from 4.6.2 to future

Set to "future" since this is the kind of thing that will affect results and is probably not good for a patch release.

#2 Updated by Berk Hess about 4 years ago

  • Assignee changed from Berk Hess to Erik Lindahl

#3 Updated by Szilárd Páll over 3 years ago

How about doing this in 5.0?

#4 Updated by Gerrit Code Review Bot almost 3 years ago

Gerrit received a related patchset '1' for Issue #1161.
Uploader: Erik Lindahl ()
Change-Id: I1666238c332fb9d8cc82ab6faea672e016d78757
Gerrit URL: https://gerrit.gromacs.org/3562

#5 Updated by Erik Lindahl almost 3 years ago

  • Status changed from New to Fix uploaded

#6 Updated by David van der Spoel almost 3 years ago

Updated link to mailing list post is below:

https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2012-November/076230.html

Can not find any website that has the amber parameters.

#7 Updated by Erik Lindahl almost 3 years ago

  • Status changed from Fix uploaded to Resolved

#8 Updated by Erik Lindahl almost 3 years ago

  • Status changed from Resolved to Closed

#9 Updated by Teemu Murtola almost 3 years ago

  • Target version changed from future to 5.0

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