Subject: Re: CCL:Linux-Softwares

From: Toni Kazic <[email-masked]>
Date: Wed, 14 Mar 2001 14:53:30 -0600 (CST)

Hello all,

Not quite knowing what you mean by "molecular modeling" ----

We have been using VMD 1.6 from Klaus Schulten's group at the University of
Illinois for several months now.  We run it on Solaris8/Sparc and on RedHat
7.0/Intel.  I have been absolutely delighted with its speed and
capabilities on both platforms.  The URL is
http://www.ks.uiuc.edu/Research/vmd.

Schulten's group are also the authors of NAMD, a molecular dynamics code
particularly targeted at large ensembles of molecules.  I have no direct
experience with it, so cannot comment further.

NWChem runs on Linux on a number of platforms
(http://www.emsl.pnl.gov:2080/docs/nwchem/nwchem.html) and GAMESS runs on
Linux/Intel at least (http://www.msg.ameslab.gov/GAMESS/GAMESS.html).
NWChem is a combined molecular dynamics/quantum mechanics code, and GAMESS
is a quantum mechanics code.  We use the semi-empirical part of GAMESS
(hardly high-powered for most of you) and have been quite happy with it.  I
have no direct experience with NWChem, so cannot comment further (Theresa
can comment if she's listening ;-)).  We run GAMESS on Solaris8/Sparc.

All these codes are FREE, sign the distinctly civilized license agreeements
and enjoy.

cheers,

Toni