Subject: Re: CCL:QM/MM programs

From: "Jim Kress" <[email-masked]>
Date: Mon, 10 May 1999 11:46:38 -0400

Probably the best choice (and it's free along with source code) for QM
calculations is GAMESS(http://www.msg.ameslab.gov/).  It is available for a
variety of UNIX variants on many different platforms.  If you're working on
an Intel platform with Windows or OS/2, I'd highly recommend PC GAMESS
(http://quantum-2.chem.msu.ru/gran/gamess/index.html).  It is quite fast,
contains all the functionality of GAMESS (it was ported from GAMESS) and,
with the new version, provides MP4 and SMP capabilities not yet incorporated
into GAMESS.

For MM, I can suggest Tinker (http://dasher.wustl.edu/tinker/), a set of MM
programs which contains most of the known Molecular Modelers.  It is also
free with free source code.

I'd stay away from G98W (the Windows version of Gaussian 98) since Gaussian
refuses to provide support on the Windows platform.

Jim

Check out my web site http://www.kressworks.com/
It'll blow your mind (politically), stimulate your senses (artistically)
and provide scientific insights that boggle the mind!!

-----Original Message-----
From: Gustavo Seabra <[email-masked]>
To: [email-masked] <[email-masked]>
Date: Monday, May 10, 1999 9:40 AM
Subject: CCL:QM/MM programs

>Hello all,
>
>    Could someone suggest me some programs capable of performing
>ab-initio and/or semi-empirical QM/MM calculations, with source codes? I
>already know about CHARMM22 from MSI. Free available programs are
>specially welcome.
>
>    Thanks,
>                Gustavo Seabra.
>
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