| 4:41:07 AM PDT - Sat, Apr 14th 2018 |
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Hi Bert,
I am very new to nwchem and I am also interested in obtained esp values at a list of specific points. Would it be possible for you to shed a bit more light on what code I would need to write in order to achieve this?
Thank you
Quote:Bert Apr 26th 9:11 amUnfortunately this is not possible. With a little bit of coding you should be able to do it though.
Bert
Quote:Chloe Apr 25th 8:35 pmIs 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 |