[gmx-users] Update Amber force fields, ff12SB abd ff14SB gromacs implementation testing
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:
> and the test data set updated at:
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
More information about the gromacs.org_gmx-users