[gmx-users] Ramping down the restraint on molecules

Justin Lemkul jalemkul at vt.edu
Thu Jul 13 16:57:17 CEST 2017

On 7/13/17 10:37 AM, Lakshman Ji Verma wrote:
> Dear all,
> I want to ramp down the restraint on the two molecules from 1000k to 0 on
> some time interval so that restraint is removed gradually. My colleagues
> said that it can be done with single md parameter file in LAMMPS and NAMD.
> Can this be done using a single .mdp file in Gromacs too?  Or I will have


> to prepare different .mdp and restraint file for each step.




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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