[gmx-users] gmx sasa versus g_sas
jalemkul at vt.edu
Tue Feb 23 15:52:42 CET 2016
On 2/23/16 9:45 AM, Sara Del Galdo wrote:
> Hi Gromacs users,
> I am using gromacs tool g_sas to calculate protein excluded volumes and I
> noticed that it provides significant different excluded volume values when
> compared to the new version gmx sasa tool. Does anyone know the reason of
> this and which of the two tool is more reliable?
As I recall, gmx sasa prints a prominent warning about the changes that have
been made to the program with respect to atomic radii. That should explain
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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