Quanta/CHARMm Basics

Description

QUANTA is a powerful software tool for molecular modeling, analysis and visualization. Quanta allows for the modeling and manipulation of molecules. Having built molecules, Quanta allows for the simulation of molecular motion, search of molecular conformations and analysis of the data resulting from these procedures. Scientific Computing and Visualization has installed a copy of Quanta version 4.0 and the associated program CHARMm 22 on Ursa-Major. This program is outside our area of expertise and you will need to experiment with it and consult the manuals we have.
Highlights: This package is an extremely popular and useful package for biologists doing molecular modeling and computational chemistry.

Availability and Setup

Quanta is only available on Ursa-Major and must be run from the an SGI console (and on any console other than that of Ursa-Major itself, performance may be unacceptably slow).

To invoke Quanta, type:

     ursa-major% quanta
Do NOT run quanta in the background when you initially start it (NOT quanta &) or it will not work correctly.

When you first run Quanta, a dialog box will appear telling you that you do not have certain startup files and asking if you wish to proceed with the default files. Click on Yes and the file .cst will be generated holding the necessary startup information.

Using Quanta

Quanta and CHARMm are somewhat outside of our fields of expertise and we are therefore unable to provide more detailed help and instructions on the package's use.

CHARMm can be run from within Quanta by using the CHARMm menu.

Additional Help/Documentation

For more detailed information than this document contains, consult the Quanta hardcopy manuals (Basic Operations, Generating and Displaying Molecules, Simulation, Search, and Analysis). Also available are the CHARMm Dictionary, Part I and Part II.

Online, you should consider visiting the Molecular Simulations Scientific Support WWW Server as they are the developers of Quanta and CHARMm.


Document Name: quanta
Author/Maintainer: Aaron D. Fuegi (aarondf@bu.edu)
Executable: /usr/local/quanta/quanta4.0/quanta
Keywords: quanta, charmm, molecule, molecular, simulation
Machines List: ursa-major
Created May 22, 1995; Last Revised May 22, 1995; Last Modified
URL of this document: http://scv.bu.edu/SCV/Graphics/quanta.html
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