[gmx-users] Distance of residue’s centre of mass to a surface (COM)

[Justin Lemkul]

On 3/27/15 4:14 PM, James Lord wrote:
> Hi Justin,
> Thanks,
> g_dist is calculating the centre of mass of two groups and -dist option
> print all atoms in group 2 closer than dist to
> the centre of mass of group 1, while what I am looking after is the
> distance of COM of residues to a surface not the centre of mass of the
> surface. Am I missing anything?

How are you defining the position of the surface?  g_dist prints time series of 
all components (x,y,z) as well as the total distance, so it sounds to me like 
this is exactly what you want, but maybe I'm missing something.

-Justin

-- 
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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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