Dear Fatima,
> I am looking into the example for RESP Charge fitting for
> bis-napthy, I would like to know how the bis_1.in
> and bis_2.in were generated ...
>
> it is very tedious for a multiconformational charge fitting to
> generate as many input files --
> any tools out there
The last version of the R.E.D. program is PyRED and is interfaced by
the R.E.D. Server Development web site...
http://q4md-forcefieldtools.org/REDServer-Development/
charge derivation involves multiple orientations, multiple
conformations and multiples molecules.
regards, Francois
F.-Y. Dupradeau
---
http://q4md-forcefieldtools.org/FyD/
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Received on Thu Sep 03 2015 - 23:00:03 PDT
