| 1:35:32 PM PDT - Wed, Apr 25th 2012 |
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Is it possible to specify a specific list of grid points for the calculation of the electrostatic potential? I tried supplying a grid file with the desired grid points. The calculation seems to have used these points to calculate the atomic charges, but the potential values (it is what I am interested in) were not written to the grid file. Otherwise, the documentation only explains how to define the range and spacing in the input file, but not the actual grid points.
Thanks,
Chloe
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