Hi Steve,
I can at least answer your queries with respect to GAMESS...
(1) I've got the March 2010 version of GAMESS and RED-vIII.4 and they
work fine together. I see no reason why the Oct 2010 version of
GAMESS would have any difficulties.
(2) Provided that the rungms script is in your path (or rather, the
directory that contains rungms), RED will interface with GAMESS in a
transparent manner. That is, you simply run RED and it takes care of
feeding GAMESS the geometry optimization and/or electrostatic
potential calculation scripts, feeding the results to resp, etc.
(This reminds me, the AMBER bin/exe directory should also be in your
path so that resp can be used.) You still might want to play with the
perl script to optimize it for your system (e.g., how many processors
it should use), but it is otherwise pretty much ready to go...
Best,
Paul
P.S. I believe the explicit mailing list for RED is q4md-fft.q4md-forcefieldtools.org
, but Francois will no doubt chime in with the correct info!
On Jun 3, 2011, at 2:11 PM, Seibold, Stephen wrote:
> I believe the RED web site directs questions about it to be directed
> here..right? If not can you tell me where to go.
>
> Anyway, I have installed RED-vIII.4. and now I need to install
> GAMESS or GAUSSIAN. I have two questions:
> 1) Does RED work with G09? and the newest version of GAMESS?
> 2) Does running RED (RED-vIII.4.pl) take special knowledge of GAMESS
> or GAUSSIAN? That is once GAMESS has been installed properly, does
> RED (the pearl code) utilize GAMESS or GAUSSIAN independently of me
> in the background. Thus, I don't have to set up GAMESS or GAUSSIAN
> to interface with RED???
>
>
>
> Thanks for your help.
> Steve
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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
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Received on Fri Jun 03 2011 - 15:00:02 PDT
