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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