VMD-L Mailing List

From: Jester Itliong (jnitlion_at_mtu.edu)
Date: Sat Dec 09 2023 - 11:46:29 CST

Hello.

I have been trying to understand the .dx file output from the PME
Electrostatics Analysis plugin. I found this guide
https://www.ks.uiuc.edu/Research/vmd/plugins/molfile/dxplugin.html to make
sense of the file format but I have been having a hard time understanding
the grid data or the three data values per line, namely ordered z fast, y
medium, and x slow. I understand that these data are the electrostatic
potential values in units of kT/e but I guess I don't understand why there
are three values of this potential. Can someone help me make sense of this?

As a background information, I wanted to analyze the values in this file to
know whether the sum of the potentials is ~0 so I wanted to make sure that
I am extracting the appropriate data correctly. Thank you in advance for
your help.

-Jester