[gmx-users] molecular surface area(MSA)?
jmondal2004 at yahoo.co.in
Fri Oct 22 00:19:21 CEST 2010
Hi, I was wondering whether gromacs can calculate a quantity called molecular surface area(MSA) which is different from solvent accessible surface area(SASA).
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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