Report average, min, max electrostatic potential on surface

[marek.maly@…]

Begin forwarded message:

From: "Marek Maly"
Subject: Re: [Chimera-users] molecular surface el. potential data
Date: July 8, 2016 at 2:39:04 AM PDT
To: "Tom Goddard"

Dear Tom,
thank you very much, it works !

Maybe it could be added as the regular part of the next version.

To have direct access to those values (to have the possibility to check precisely
min, max, average, std ...) could be useful.

I am not expert here but for example the average of the surface potential might correlate with experimentally measured zeta-potential.

Thanks again,

Best wishes,

Marek

[Tom Goddard]

I gave Marek a Chimera 1 script (surfval.py, on Chimera Python scripts page) to output density map values at surface vertices to a text file so he could compute statistics. Would be nice to have say the "measure" command able to report area-weighted statistics on surface values.