[gmx-users] g_sas

Ilya Chorny ichorny at maxwell.compbio.ucsf.edu
Fri Oct 24 01:52:01 CEST 2003


I ran the g_sas that came with the gromacs installation and I downloaded
the most recent CVS version. I get completely different results. The
original gives me more accurate results based on purely geometric
arguments. The problem I have with the original version is that it gives
me the same SAS per argon atom for an individual argon atom as compared
with a string of argon atoms(i.e  A vs AAAAAA). Since water can't get in
between the argon atoms I would expect a smaller SAS/Atom with the
string. Am I doing something wrong?


Ilya Chorny Ph.D.         Department of Pharmaceutical Chemistry
Postdoctoral Researcher   University of California-San Francisco
phone: (408)-887-8496     Genentech Hall 600 16th St Box 2240
fax: (415)502-1411        San Francisco, Ca, 94107
            email: ichorny at maxwell.ucsf.edu

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