[gmx-users] Query- position restraining

Justin Lemkul jalemkul at vt.edu
Sun Mar 15 13:14:03 CET 2015



On 3/15/15 6:21 AM, Priya Das wrote:
> Dear all,
>
> For production MD we need to release the position restraints from the
> protein- ligand complex.
> How do we do this? Do we just have to remove the .itp from topology section?
>

The normal approach is to put the restraints under the control of an #ifdef 
block in the topology, such that you don't modify it, rather you just don't use 
"define = -DPOSRES" in the .mdp file.

-Justin

-- 
==================================================

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
http://mackerell.umaryland.edu/~jalemkul

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