[chimerax-users] Obtain electrostatic potential from PQR/DX via script

[Tom Goddard]

Hi David,

How would the command specify the 3D point where you want the electrostatic potential value?  Do you have x,y,z coordinates for the points of interest?  Are you interested in a Python script or a ChimeraX command script?  Python allows you to more easily format the output to meet your needs.

	Tom


> On Feb 1, 2023, at 7:10 PM, Lohry, David via ChimeraX-users <chimerax-users at cgl.ucsf.edu> wrote:
> 
> Hi everyone, 
> 
> I'm performing an analysis where I want to select different regions on a molecule and obtain a list of all of the electrostatic potentials from that region. My input is a PQR file with a DX file. These were generated from a PDB and APBS. 
> 
> The electrostatic potential can be viewed when the option "Report value at mouse position" is selected in the Surface Color tool (Tools...Volume Data...Surface Color...Options button) In the status bar at the bottom, it will show the value along with the coordinates. 
> 
> Is there a way to obtain this information via a ChimeraX command that I could script?
> 
> Thank you!
> 
> 
> 
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