[gmx-users] How to fix or constrain Center of Mass

[Justin Lemkul]

On 4/21/14, 12:23 PM, Tom wrote:
> Dear Gromacs Users,
>
> Is there a way to constrain or fix Center of Mass
> of lipid bilayer or proteins in a MD run?
>

To fix the position of the COM, use nstcomm = 1 (but your performance may suffer 
badly), otherwise removal of COM drift periodically is handled by any value of 
nstcomm > 0.

-Justin

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

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

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