[gmx-users] Modified Dihedral Potential

Justin Lemkul jalemkul at vt.edu
Fri Aug 21 22:56:27 CEST 2015

On 8/21/15 4:38 PM, atanu das wrote:
> Hi All,
> I am currently running a simulation of a 46 residue protein in explicit water. I want to check the effect of modified dihedral potential on the dihedral angle relaxation times. I think there is no way to modify the dihedral potential other than manually editing the file that contains the description of the potential energy function. Could anyone suggest me which file should I modify?

Bonded interaction types are listed in ffbonded.itp.



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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