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Electrostatics / apbs

Software for biomolecular electrostatics and solvation calculations
http://www.poissonboltzmann.org/
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Convert DX to Coordinate Plus Scalar Type File #283

Closed sbembenek18 closed 1 year ago

sbembenek18 commented 1 year ago

I'm trying to transform APBS DX grid to a format that is x,y,z along with the electrostatic potential value. This would be useful for other calculations I want to do.

I'm attaching a bit of working Python code to illustrate. the question is: Am I doing the conversions correctly? apbs_dx_to_coords.py.tar.gz

sobolevnrm commented 1 year ago

This appears to be a duplicate of https://github.com/Electrostatics/apbs/discussions/284.