Subject: PC Modeling

From: [email-masked] (Marketing)
Date: Wed, 10 Aug 94 12:59:14 PDT

Carlos Jaime  <[email-masked]> writes:

  |Hi Netters,
  |Does anyone know a reasonable program to run Molecular Dynamics calculations
  |on a PC-486? 
  |Thanks for the information.

Andrew Smith <[email-masked]> writes:

  |As someone who did a little computational chemistry as an undergrad 
  |(comparing AM1 and various levels of MNDO for CX(3)NO rotation around the 
  |C-N bond, in case anyone's interested!), but is now working in scientific 
  |publishing (without access to academic of industrial computing 
  |resources), I was wondering if there was any software around I could use 
  |to continue investigating these things on my meagre PC. I'm not 
  |interested in all-singing, all-dancing package; just something I can 
  |leave running overnight to come up with some results for small systems.

  |If anyone out there knows of such software and/or any ftp sites where it 
  |can be found, I would be EXTREMELY grateful if they could let me know.

Dear Jaime and Andrew,

I would certainly recommend the molecular modeling/computational chemistry
software package HyperChem (Hypercube, Inc.) as a possible answer to both 
of your questions.

HyperChem integrates molecular mechanics, molecular dynamics,
and semiempirical quantum mechanics together with a graphical
user interface and model builder.

The MD can be run at constant energy or constant temperature,
in vacuo or with solvent, as an isolated cluster or with periodic
boundary conditions using either AMBER, Bio+(CHARMM), OPLS, or MM+(MM2)
force fields.

For Andrew's work, HyperChem offers nine semiempirical Hamiltonians
(Extended Huckel, CNDO, INDO, MINDO/3, MNDO, AM1, PM3, ZINDO/1, ZINDO/S).
MOPAC and AMPAC also offer semimpirical QM on PC's, and your choice
should depend upon your specific problem. For what it's worth,
HyperChem was written specifically for PC's.

My knowledge of HyperChem is a bit dated, and I'm sure that Graham Hurst 
(of Hypercube) will respond to these inquiries as well.

Hope this helps,

Bill

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* William A. Glauser, Ph.D.     |    Internet:  [email-masked]   *
* Computational Chemist         |    Voice:     (610) 436-8125      *
* SuperComputer Group           |    FAX:       (610) 430-1526      *
* Fujitsu America, Inc.         |                                   *
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