| 8:41:22 AM PDT - Wed, Oct 17th 2012 |
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Hi
It seems to me that I have implemented (method 1). File with the modified source, nwchem.exe and example linked.
By analogy with the "radius" I introduced in "ESP" module a command "q0":
q0 <integer iatnum> <real q0>
where iatnum is the atomic number for which a q0 will be used.
However, there are some doubts.
1. I just followed the analogy without real understanding what is written in the code.
First, I do not understand what an undocumented variable "q0" do.
It does something strange... plus activates RESP3, whatever that meant.
So I did not used it, but introduced a new variable "q00" (array).
Secondly, I do not understand what is the b(j) variable. I simply ignored it.
(My changes are marked in the text by commentary "NIKI")
2. I do not know how global variables work in Fortran. So I made a file niki.fh. Although it looks like working, however, it is an obvious hack.
Could you be so kind as to look at my source code?
(Sorry I am working under Windows, so executable is a Windows exe file.)
Quote:Bert Oct 12th 12:09 pmLooking 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
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