[gmx-users] g_sas problem?

Justin Lemkul jalemkul at vt.edu
Tue Jan 6 11:44:08 CET 2015

On 1/6/15 5:41 AM, Albert wrote:
> I've already read
> g_sasa -h
> and related section in Gromacs manual. But I didn't find anything useful. There
> are mainly about each option......
> Could you please give some comments?

This is why you need two selections:

"The program requires a selection for the surface calculation to be specified
with -surface. This should always consist of all non-solvent atoms in the
system. The area of this group is always calculated. Optionally, -output can
specify additional selections, which should be subsets of the calculation
group. The solvent-accessible areas for these groups are also extracted from
the full surface."



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


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