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Quanta/CHARMm Basics

Description

We are no longer supporting Quanta but we do have ONE perpetual license for it so to a limited degree it can be continued to be used on our systems.

QUANTA is a powerful software tool for molecular modeling, analysis and visualization. Scientific Computing and Visualization has purchased a copy of Quanta2006 and the associated program CHARMm 32b1. This program is outside our areas 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 computation.

Availability and Setup

Quanta is available only on the Linux Cluster. CHARMm is available on both the pSeries machines and Linux Cluster

To invoke Quanta, type:

cootie% quanta

When you first run Quanta, a dialog box will appear telling you that you do not have certain startup files. Click on Cancel and it will ask if you wish to proceed with the default files. Click on Yes and the files .cst and autostart.rec 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. You can also run charmm from the command line by simply typing charmm

Additional Help/Documentation

A large collection of Quanta documentation is available. In addition, there are a set of tutorials on using the X-ray applications available.

Online, you should consider visiting the Accelrys WWW Server as they are the developers of Quanta. Information on CHARMm is available here and on it's development site.

Document Name: quanta
Author/Maintainer: Aaron D. Fuegi (aarondf@bu.edu) and Wayne Gilmore (waygil@bu.edu)
Executable: /usr/local/bin/quanta, /usr/local/bin/charmm
Keywords: quanta, charmm, molecule, molecular, simulation
Machines List: IBM p655 (charmm only), Linux Cluster
Created May 22, 1995; Last Revised June 4, 2009; Last Modified September 15, 2009
URL of this document: http://scv.bu.edu/documentation/software-help/scientific-engineering/quanta.html
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OIT | CCS | September 15, 2009