[gmx-users] molecular surface area(MSA)?
Dallas.Warren at monash.edu
Fri Oct 22 00:29:24 CEST 2010
What you want then is a Connolly surface?
Which I gather is what GROMACS actually calculates,
Dr. Dallas Warren
Medicinal Chemistry and Drug Action
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at monash.edu
+61 3 9903 9304
When the only tool you own is a hammer, every problem begins to resemble
From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org] On Behalf Of jagannath mondal
Sent: Friday, 22 October 2010 9:19 AM
To: gmx-users at gromacs.org
Subject: [gmx-users] molecular surface area(MSA)?
I was wondering whether gromacs can calculate a quantity called
molecular surface area(MSA) which is different from solvent accessible
By definition, SASA of a molecule is the area of surface traced by
center of a spherical water probe rolling on a vander wall surface of
the given molecule. I think g_sas provides SASA.
But MSA is something different. It is the area generated by the part of
the probe surface facing the given molecule. But, I am not sure whether
gromacs can calculate it .
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