[MMTK] Importing electrostatic potential to MMTK

Pentti Frondelius pofronde at cc.jyu.fi
Fri Oct 5 15:33:10 UTC 2007


Dear all,

I'm not familiar with MMTK, but I noticed there is a point charge fitting
implemented in it. I would like to use it to fit a group of point charges
to an electrostatic potential array, which I have got from a density
functional theory calculation done with an another package. However, I
only found the example script showing, how fit can be done to elecrostatic
potential of point charges, a potential generated with MMTK. So, what is
the exact form of an object to which I can fit the point charges. How can
I make the right kind of object from my 3D-potential array?

If you don't know a complete answer, please, still share your ideas, if
you get some.

Regards,
Pentti




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