[gmx-users] Can i change the dihedral angle during MD

Justin Lemkul jalemkul at vt.edu
Thu Jun 26 16:09:02 CEST 2014

On 6/26/14, 8:28 AM, xiao wrote:
> Dear gromacs users,
> I want to change the dihedral angle during simulation. For example, i want to change the dihedral from 30 to 90 gradually during the simulation. Can i use the pull code? If not, how can i do it in the simulation.

See manual section 6.5, "Enforced Rotation."



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

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

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


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