Bug #728
Incorrect Amber-GS and Amber-GS-S force field files
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.
Associated revisions
History
#1 Updated by Rossen Apostolov over 9 years ago
- Assignee set to Erik Lindahl
- Target version set to 4.5.5
#2 Updated by Rossen Apostolov over 9 years ago
- Assignee deleted (
Erik Lindahl)
#3 Updated by Rossen Apostolov over 9 years ago
- Priority changed from Normal to 6
#4 Updated by Erik Lindahl over 9 years ago
- Status changed from New to 3
Fix pending review in gerrit.
#5 Updated by Rossen Apostolov over 9 years ago
- Status changed from 3 to Closed
Fixed incorrection AmberGS force field (redmine #728)
Change-Id: Iec340d97851bc08bc8555667df859cb6effc4378