afsaneh maleki wrote:
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".
It shouldn't. Averaging the areas per atom should not produce anything related
to the constituent residue(s). The sum of the atom areas should yield the
residue area. A quick look through the code seems to indicate that this is
true, that is, the two quantities are not produced independently; residue area
arises from atom area.
-Justin
How to correlate area per residue for a selected residue with area per
atoms for a selected residue?
Thanks in advance,
Afsaneh
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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