esp restrain


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Forum Vet
12:09:09 PM PDT - Fri, Oct 12th 2012
Looking at the code, it's a restraint on an atom (lines 235-265) but it's set the same for each atom, and it only is invoked for carbon and hydrogen. I would think this can easily be modified to suite your needs. If you develop a new functionality, you're more then welcome to contribute it back to the open-source development effort.

Yes, the grid file is x y z V.

Thanks,

Bert



Quote:P99 Oct 12th 8:49 am
Thanks Bert.

I believe that
   qh <real q0>
is the total charge of the molecule or a charge for hydrogen.
Anyway this is not q0 separated per atoms.
So I'll write my own code. In this regards, one more question.
Do I understand correctly that the file nw.grid are the electrostatic potentials at the points on which the fit occur and only there, in the format
   x y z V

Quote:Bert Oct 11th 12:48 pm
Okay, you may want to look for yourself at the code in esp_fit.F Looking at it, there is a definition for q0. Digging a little further and seeing where it is defined, turns out there is an not-advertized input variable called qh, which represents q0 in the RESP fitting. You can try setting:

  qh <real q0>

in the esp block. I don't know why it is not included in the manual, may be it doesn't work properly. But, based on the equations you listed, it is the q0 you're looking for.

Bert