VMD-L Mailing List

From: Araz Jakalian (arazjakalian_at_gmail.com)
Date: Fri Jan 29 2021 - 08:29:12 CST

Hello,

I’m successful in mapping the ESP onto the density isosurface (using .cube
density and ESP files from psi4). The min and max ESP values are displayed
in the trajectory tab and also on the command line.

However, those min and max ESP values are calculated from the complete set
of grid points, including those near the nuclei which have a very high
positive value.

I’m interested in obtaining the ESP min and max values outside of the VDW
surface… from the currently set density isosurface (0.02 to 0.04)…

Meaning, I would like to eliminate those ESP values from inside the VDW
radii in order to get a better understanding of the actual min and max
values at the molecular recognition surface.

The colouring of the surface by ESP seems correct but the min and max
values are not representative of the current colours.

Is there a way to obtain the min & max ESP values at the currently
determined isosurface (either by clicking on Autoscale or printing on the
command line)?

Thank you,
Araz Jakalian