CHARMM

 Chemistry at Harvard Macromolecular Mechanics is a molecular simulation package with broad application to many-particle systems. It contains a comprehensive set of energy functions, enhanced sampling methods, and support for multi-scale techniques.

Sample scripts for CHARMM use are available in directory /opt/packages/examples/charmm on Bridges.

Documentation

  • An example job script is available on Bridges in directory /opt/packages/examples/charmm.  See the README file for information on the example job.
  • CHARMM web site

 Usage

To see what versions of CHARMM are available type

module avail charmm

To see what other modules are needed, what commands are available and how to get additional help type

module help charmm

To use CHARMM, include a command like this in your batch script or interactive session to load the charmm module:

module load charmm

Be sure you also load any other modules needed, as listed by the module help charmm command.

 

 

 

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Send mail to remarks@psc.edu or call the PSC hotline: 412-268-6350.