Dear Jason, dear Ilyas,
In fact with QChem, NWChem one needs someone to incorporate the
Connolly surface algo in these programs: This is just a question of
finding someone that has the time to do it and would be interested in
adding this code in these programs ;-) However, one can always use
optimized geometries obtained using NWChem, QChem to compute MEP using
GAMESS/Firefly/Gaussian; if the RBRA algo implemented in R.E.D. is
used the charge values should be reproducible.
See
http://q4md-forcefieldtools.org/REDS/faq.php#13
As reported by Jason, Ilyas you could use GAMESS-US or Firefly as well.
I know the web site about "banned-by-Gaussian", but do not understand
in detail what it really means for a user belonging to such an
institute: Ilyas, is it possible for you to use Gaussian from computer
facilities from other Universities or from Computer centers?
We have here our own agreement with Gaussian Inc. and they allow us to
open Gaussian to academic users (if the Gaussian outputs are striped
by R.E.D.; see
http://q4md-forcefieldtools.org/REDS/faq.php#12). You
could try to use Gaussian through R.E.D. Server .
http://www.q4md-forcefieldtools.org/REDS/. R.E.D. Server 2.0 should be
released pretty soon with many new features (new license agreement,
open to all, new registration procedure, Jmol based graphic interface
for outputs, new R.E.D. IV version, new Ante_R.E.D. version, new
hardware, etc...). May be you could wait until this version 2.0 shows
up - sometime soon ;-)
regards, Francois
> 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.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Sep 10 2010 - 23:30:03 PDT
