Hello,
See R.E.D. tools (
http://www.q4md-forcefieldtools.org/). It interfaces
directly with GAMESS and its offshoots (e.g. Firefly). It also automates
the creation of library files and is fairly easy to learn. As far as I
know, QCHEM is not supported (perhaps because it does not have the
functionality needed to generate the MEPs.... I'm not sure), but GAMESS is
released free of charge (not open source), and R.E.D. tools is released
under an open source license now (as is resp with, e.g. AmberTools).
Hope this helps,
Jason
On Fri, Sep 10, 2010 at 8:51 PM, Ilyas Yildirim <i-yildirim.northwestern.edu
> wrote:
> Dear all,
>
> I have been using Gaussian to calculate resp charges for molecules for
> quite a time, but being right now in a banned-by-Gaussian institute, I was
> wondering if I can use QCHEM or any other software to calculate the MEP
> surfaces after QM optimization so that I can feed the MEP data to RESP to
> calculate the charges. Any suggestion is much appreciated. Thanks in
> advance.
>
> Best regards,
>
> Ilyas Yildirim, Ph.D.
> -----------------------------------------------------------
> = Department of Chemistry - 2145 Sheridan Road =
> = Northwestern University - Evanston, IL 60208 =
> = Ryan Hall #4035 (Nano Building) - Ph.: (847)467-4986 =
> = http://www.pas.rochester.edu/~yildirim/<http://www.pas.rochester.edu/%7Eyildirim/> =
> -----------------------------------------------------------
>
>
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Fri Sep 10 2010 - 18:30:03 PDT
