jalemkul at vt.edu
Sun Dec 29 17:32:13 CET 2013
On 12/29/13, 8:17 AM, Andrew Bostick wrote:
> Dear gromacs users
> I know g_dist tool calculates the distance between the centers of mass of
> two groups of atoms as a function of time.
> How to obtain average distances of the selected atoms form the bilayer
> midplane. In this case, one group is selected atoms, but another group?
If you are interested in the bilayer midplane, then selecting the entire bilayer
as the other group is appropriate.
> Is g_dist appropriate for this case? How?
If you are not interested in the exact COM distance, but instead the distance
between the group and the midplane, then looking only at the z-component of the
COM distance seems to make sense, given that you would be uninterested in the x-
and y-components of the distance, if the membrane is in the x-y plane.
Justin A. Lemkul, Ph.D.
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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