ESP module


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Just Got Here
12:13:05 AM PDT - Mon, May 14th 2018
Yes, the grid file should contain the fitted potential at each grid point.

Reference: C. Chipot, B. Maigret, J.-L. Rivail, H.A. Sheraga, J. Phys. Chem., 96 (1992), p. 10276

Yes, the electrostatic potential in the property block is evaluated at the atomic positions only. I.e., no fitting required.

Bert