mac/pc mol modeling
jnaylor at southwind.net
Mon Jul 8 13:03:16 EST 1996
In article <Du8A0B.AFv at midway.uchicago.edu>,
aekentsi at woodlawn.uchicago.edu (alex emil kentsis) wrote:
> i am looking for a mac or pc program to do molecular modeling of small
> organics (20 carbons and some heteroatoms). all i need the program to do
> is visualize the molecules for me, allow me to do some torsional and
> translational motions on them, and be able to print the output.
> a plus would be the ability to do energy-minimization calculations.
> i need this extremely urgently. can someone point me to such a program?
> thanks very much,
> alex kentsis.
Alex et al,
You might find this quote interesting:
> Date: Fri, 05 Jul 1996 15:39:21 -0600
> From: jnaylor at southwind.net (Jim Naylor)
> Subject: FYI: modeling software
> For your "filed but not forgotten" list, this "tidbit" quoted from the
> Macway list.
> > <foote at chem.ucla.edu> (Chris Foote)
> > Just thought Evangelistas might like to see a benchmark of a PM 8500/120
> > running scientific chemical modeling software (extremely computation
> > intensive) and beating a 174 MHz Silicon Graphics Indigo.
> > I've seen other benchmarks putting it just behind the wicked fast DEC
> > alpha workstation. Running the semiempirical AM1 program (email me for
> > details) on an arbitrarily selected 6-carbon lactone, arbitrarily
> > distorted, times to convergence:
> > 8500/120: computation time 35.0 CPU sec SGI INDY 174MHz R4400SC Processor
> > 36.15 CPU sec
I believe the software referred to is a new beta release of Chem 3D.
Jim Naylor jnaylor at southwind.net
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