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 version 32.1 is available on the SCC and the Katana Cluster.
To use CHARMm in an interactive session, type:
katana% 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 section) for details.
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.
The following online documentation is available:
CHARMm c32b1 Documentation /usr/local/charmm/doc/Charmm32.Html
Document Name: charmm
Author/Maintainer: Aaron D. Fuegi (email@example.com) and Wayne Gilmore (firstname.lastname@example.org)
Keywords: charmm, molecule, molecular, simulation
Machines List: SCC, Katana Cluster
Created May 22, 1995; Last Revised May 21, 2013; Last Modified May 21, 2013
URL of this document: http://www.bu.edu/tech/about/research/training/scv-software-packages/charmm/
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