[gmx-users] Regarding generating distance restraint

Justin Lemkul jalemkul at vt.edu
Mon Jul 17 15:39:10 CEST 2017

On 7/15/17 5:45 AM, Chinmai P wrote:
> Hi,
> I have a system in which a part of my protein molecule is manually
>   inserted inside a liposome.
> However, due to high mobility of lipids, the protein is coming out of the
> liposome.
> Can you please suggest ways to stabilize the system?
> One way I thought was to generate a distance restraint between COM of
> liposome and COM of tip residues of protein inserted inside the liposome.
> however, the distance restraint explained in gromacs manual were for
> individual atoms.
> Please suggest me how to generate  distance restraint for COM of group of
> atoms.

This is what the pull code is designed to do.



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


More information about the gromacs.org_gmx-users mailing list