[gmx-users] g_sas

[afsaneh maleki]

Hello dear user,

I have a system that is contained protein-water-ions. I used the
following command:
g_sas -f  free.xtc  -s  free.tpr   -o area  -or  res_area -oa
atom_area –q -nopbc

I select the whole protein first for calculation, and then this protein
for output.In this way I can obtain Area per residue from "res_area" file and
area per atom from "atom_area" file.

How to get area per residue with data of area per atom from "atom_area"
file? When I average on area per atoms for a selected residue, it
doesn't correspond with area per residue for a selected residue from
"res_area".
How to correlate area per residue for a selected residue with area per
atoms for a selected residue?

Thanks in advance,
Afsaneh