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Bug #728

Incorrect Amber-GS and Amber-GS-S force field files

Added by Lutz Maibaum over 8 years ago. Updated about 8 years ago.

Status:
Closed
Priority:
High
Assignee:
-
Category:
-
Target version:
Affected version - extra info:
4.5.1 to 4.5.4
Affected version:
Difficulty:
uncategorized
Close

Description

A while ago I noticed significant changes in my simulation results between running gromacs 4.5.1 with the included amber-gs-s force field and gromacs 4.0.7 with Eric Sorin's amber ports. I eventually figured out that the parameter files in the amberGS.ff directory are identical (up to whitespace and comments) to those of the amber99sb force field. For example:

$ diff amberGS.ff/ffbonded.itp amber99sb.ff/ffbonded.itp
366c366
< CK CB N* CT 4 180.00 4.18400 2 ;
---

CK CB N* CT 4 180.00 4.18400 2 ;

Is it possible that the parameter files got mixed up? If I understand correctly, amber-gs-s should be amber-94 without backbone dihedral potentials and without 1-4 scaling.

I just downloaded Gromacs 4.5.4, and it doesn't look like anything has changed in that version.

Original mailing list post

Associated revisions

Revision 965013ea (diff)
Added by Erik Lindahl about 8 years ago

Fixed incorrection AmberGS force field (redmine #728)

Change-Id: Iec340d97851bc08bc8555667df859cb6effc4378

History

#1 Updated by Rossen Apostolov over 8 years ago

  • Assignee set to Erik Lindahl
  • Target version set to 4.5.5

#2 Updated by Rossen Apostolov about 8 years ago

  • Assignee deleted (Erik Lindahl)

#3 Updated by Rossen Apostolov about 8 years ago

  • Priority changed from Normal to 6

#4 Updated by Erik Lindahl about 8 years ago

  • Status changed from New to 3

Fix pending review in gerrit.

#5 Updated by Rossen Apostolov about 8 years ago

  • Status changed from 3 to Closed

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