[gmx-users] Modified Dihedral Potential

atanu das samrucu at yahoo.co.in
Fri Aug 21 23:12:36 CEST 2015

Thanks Justin for the very prompt reply. Atanu 

     On Friday, 21 August 2015 3:56 PM, Justin Lemkul <jalemkul at vt.edu> wrote:


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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