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

Markus O Kaukonen mokaukon at cc.helsinki.fi
Wed Apr 16 14:55:01 CEST 2003


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

It seems that g_sas in the gromacs package would do the job.
Tried to read
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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