[gmx-users] Update Amber force fields, ff12SB abd ff14SB gromacs implementation testing

Justin Lemkul jalemkul at vt.edu
Sat Dec 26 02:24:51 CET 2015

On 12/24/15 5:04 AM, Man Hoang Viet wrote:
> Dear GROMACS users,
> I have completed the test for the Amber force fields, ff12SB and ff14SB,
> implementation into GROMACS.
> The test report is updated at:
> http://www.gromacs.org/@api/deki/files/252/=ffA2G_test.pdf
> and the test data set updated at:
> http://www.gromacs.org/@api/deki/files/253/=FF12SB_FF14SB_GROMACS_TEST.tar.bz2

The dihedral error is rather large, and specific to the protein parameters. This 
suggests there is something being calculated somewhat differently.  Can you use 
simple single-point energies to identify the source of this problem?  Errors in 
dihedrals can impact sampling quite a bit.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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