From owner-chemistry@ccl.net Thu Aug  7 13:03:02 2008
From: "Alcides Simao alsimao(0)gmail.com" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL: Computational Chemistry software
Message-Id: <-37505-080807103904-8094-GYHusExZavBa6ZJ3UjxeaA^_^server.ccl.net>
X-Original-From: "Alcides Simao" <alsimao _ gmail.com>
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Date: Thu, 7 Aug 2008 15:09:31 +0100
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Sent to CCL by: "Alcides Simao" [alsimao*_*gmail.com]
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Hello Arun!

There are multiple software to choose from! But be CAREFUL with the licenses
:)

I personally recomend GAMESS!

http://www.msg.ameslab.gov/GAMESS/

GAMESS is fully featured on ab initio, semi-empiric and has the basis for MM
calculations

NWCHEM is another free, research-grade software, but it has a little more
restrictive license.

Another good package is ORCA

http://ewww.mpi-muelheim.mpg.de/bac/logins/downloads_en.php

For DFT calculations, OCTOPUS ( http://www.tddft.org/ ) , as well as abinit
(http://www.atypon-link.com/OLD/doi/pdf/10.1524/zkri.220.5.558.65066) are
good choices!

Zodiac and Vega ZZ are good programs for Cheminformatics and MM work :)
Tinker is also a good program!

http://homepage.mac.com/swain/Macinchem/page11/page11.html <- Zodiac
http://www.ddl.unimi.it/vega/index.htm <- Vega ZZ
http://dasher.wustl.edu/tinker/ <- Tinker

I hope this helps you :)

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<div dir="ltr">Hello Arun!<br><br>There are multiple software to choose from! But be CAREFUL with the licenses :)<br><br>I personally recomend GAMESS! <br><br><a href="http://www.msg.ameslab.gov/GAMESS/">http://www.msg.ameslab.gov/GAMESS/</a><br>
<br>GAMESS is fully featured on ab initio, semi-empiric and has the basis for MM calculations<br><br>NWCHEM is another free, research-grade software, but it has a little more restrictive license.<br><br>Another good package is ORCA<br>
<br><a href="http://ewww.mpi-muelheim.mpg.de/bac/logins/downloads_en.php">http://ewww.mpi-muelheim.mpg.de/bac/logins/downloads_en.php</a><br><br>For DFT calculations, OCTOPUS ( <a href="http://www.tddft.org/">http://www.tddft.org/</a> ) , as well as abinit (<a href="http://www.atypon-link.com/OLD/doi/pdf/10.1524/zkri.220.5.558.65066">http://www.atypon-link.com/OLD/doi/pdf/10.1524/zkri.220.5.558.65066</a>) are good choices!<br>
<br>Zodiac and Vega ZZ are good programs for Cheminformatics and MM work :) Tinker is also a good program!<br><br><a href="http://homepage.mac.com/swain/Macinchem/page11/page11.html">http://homepage.mac.com/swain/Macinchem/page11/page11.html</a> &lt;- Zodiac<br>
<a href="http://www.ddl.unimi.it/vega/index.htm">http://www.ddl.unimi.it/vega/index.htm</a> &lt;- Vega ZZ<br><a href="http://dasher.wustl.edu/tinker/">http://dasher.wustl.edu/tinker/</a> &lt;- Tinker<br><br>I hope this helps you :)<br>
</div>

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