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CHARMm Basics

Description

CHARMm is a program for macromolecular simulations, including energy minimization, molecular dynamics and Monte Carlo simulations. The current version of CHARMm on our machines is 32b1.
Highlights: This package is a popular and useful package for biologists doing molecular modeling and computation.

Availability and Setup

CHARMm is currently available on both the AIX and Linux Cluster machines.

To use CHARMm in an interactive session, type:

twister% charmm < infile > outfile

Longer running jobs should be submitted to the batch system. Consult the Running Jobs page for the particular machine you are using (found under the Computation menu above) for details.

Using CHARMm

CHARMm is somewhat outside of our fields of expertise and we are therefore unable to provide more detailed help and instructions on the package's use. You will need to experiment with it and consult the online documentation, linked below.

Additional Help/Documentation

The following online documentation is available:

CHARMm c32b1 Documentation      /usr/local/charmm/doc/Charmm32.Html

Also, you should consider visiting the Accelrys WWW Server as they are the resellers of CHARMm. Also visit the development site for CHARMm.

Document Name: charmm
Author/Maintainer: Aaron D. Fuegi (aarondf@bu.edu) and Wayne Gilmore (waygil@bu.edu)
Executable: /usr/local/bin/charmm
Keywords: charmm, molecule, molecular, simulation
Machines List: IBM pSeries and Linux Cluster
Created May 22, 1995; Last Revised May 10, 2005; Last Modified July 15, 2009
URL of this document: http://scv.bu.edu/documentation/software-help/scientific-engineering/charmm.html
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OIT | CCS | July 15, 2009