From owner-chemistry@ccl.net Fri Mar  6 06:03:02 2009
From: "Ramon Crehuet rcsqtc|a|iqac.csic.es" <owner-chemistry]|[server.ccl.net>
To: CCL
Subject: CCL:G: QM/MM question
Message-Id: <-38768-090306050437-14593-yN5LHyTbv55ahuMRNc5cMw]|[server.ccl.net>
X-Original-From: Ramon Crehuet <rcsqtc:iqac.csic.es>
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Date: Fri, 06 Mar 2009 10:06:57 +0100
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Sent to CCL by: Ramon Crehuet [rcsqtc a iqac.csic.es]
Dear Maurizzio,
You could try Dynamo:
It's not a program but a library of subroutines, but writing a program
is as simple as colling a sequence of subroutines. It has a Fortran
(outdated) version with semi-empirical methods and a Python version with
semi-empiricals, DFT and an interface to Orca (also free).
http://www.pdynamo.org
Hope this helps!
Ramon



Maurizzio m.argonni[]gmail.com wrote:
> Dear CCL'ers:
> 
> I would like to perform some QM/MM calculations but I don't seem to be
> able to find adequate software for it that is free for academic use. Are
> the choices really so limited? So far, I am aware of GAMESS interfaced
> to a very dated version of Tinker and then QMMM software from Dr.
> Truhlar's lab that is able to use also GAMESS and Tinker albeit in a
> limited way because of limitations in GAMESS.
> 
> I have no money to pay for Gaussian or Schrodinger's Qsite and I sort of
> refuse to pay 500 UK Pounds for Chemshell on the basis that I am not
> British (not to mention that most of the software they use as a base for
> theirs is free and/or developed elsewhere).
> 
> Anyway, I would appreciate any insights into what choices I have for 
> QM/MM software that would allow me to do calculations like geometry
> optimizations, transition states, etc. in protein systems. Thanks for
> the help!
> 
> Maurizzio
> 
>