It is not free for industry users, thanks for the kind suggestion.
Debarati
________________________________
From: jimkress_58.kressworks.org <jimkress_58.kressworks.org>
Sent: Thursday, March 21, 2024 12:36 PM
To: 'Debarati DasGupta' <debarati_dasgupta.hotmail.com>; 'AMBER Mailing List' <amber.ambermd.org>
Subject: RE: [AMBER] GAMESS QM optimization protocols
ORCA is also a good alternative.
https://www.kofo.mpg.de/en/research/services/orca
James Kress Ph.D., President
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-----Original Message-----
From: Debarati DasGupta via AMBER <amber.ambermd.org>
Sent: Thursday, March 21, 2024 2:30 PM
To: amber.ambermd.org
Subject: [AMBER] GAMESS QM optimization protocols
Hello Peers, MD experts, and fellow modelers,
This is not a AMBER question, but just curious to know what you'll think
about using GAMESS for a QM optimization and partial charge calculation
workflow, In my past life I had used Jaguar for a lot of these small
molecule calculations, unfortunately I do not have access to Schrodinger
anymore, and would really be grateful if anyone can provide some insights
into GAMESS (or maybe psi4 is also freely accessible?) Is it too complicated
to set things up in GAMESS, anyone willing to share some setups and or
documentation would be so awesome.
Many thanks
Debarati
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Received on Thu Mar 21 2024 - 13:00:02 PDT
