[gmx-users] fixing edge atoms of a protein with g_sas?

[Markus O Kaukonen]

Hei,

Given a protein in vacuum, howto get its hydrophobic/hydrophilic 'surface'
atoms?

It seems that g_sas in the gromacs package would do the job.
Tried to read
http://www.gromacs.org/documentation/reference_3.1/online/g_sas.html
with not much help.

Motivation: to freeze the hydrophobic 'surface' atoms of a membrane
protein, because one cannot afford to simulate the lipid bilayer.

Terveisin, Markus

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