charmm
Software Description
CHARMm (Chemistry at HARvard Molecular Mechanics) is the academic version of the CHARMM simulation program available through Harvard. CHARMm uses empirical energy functions to describe the forces on atoms in molecules. These functions, plus the parameters for their functions, constitute the CHARMm force field. Well-validated energy and force calculations form the core of a broad range of calculation and simulation capabilities, including calculation of interaction and conformational energies, local minima, barriers to rotation, time-dependent dynamic behavior, free energy, and vibrational frequencies. The Supercomputing Institute does not own a license to CHARMm. For research groups who have a valid license for CHARMm, we can assist in installing the software within your group/user space. Access to this software, therefore, is restricted to license holders. Please contact help@msi.umn.edu for any installation assistance. For more information, including documentation, goto http://www.charmm.org
Info
Module Name
charmm
Last Updated On
08/29/2023
Support Level
Secondary Support
Software Access Level
RESTRICTED - Contact Helpdesk
Home Page
Documentation
Software Description
CHARMm (Chemistry at HARvard Molecular Mechanics) is the academic version of the CHARMM simulation program available through Harvard. CHARMm uses empirical energy functions to describe the forces on atoms in molecules. These functions, plus the parameters for their functions, constitute the CHARMm force field. Well-validated energy and force calculations form the core of a broad range of calculation and simulation capabilities, including calculation of interaction and conformational energies, local minima, barriers to rotation, time-dependent dynamic behavior, free energy, and vibrational frequencies. The Supercomputing Institute does not own a license to CHARMm. For research groups who have a valid license for CHARMm, we can assist in installing the software within your group/user space. Access to this software, therefore, is restricted to license holders. Please contact help@msi.umn.edu for any installation assistance. For more information, including documentation, goto http://www.charmm.org
General Linux
To load this module for use in a Linux environment, you can run the command:
module load charmm
Depending on where you are working, there may be more than one version of charmm available. To see which modules are available for loading you can run:
module avail charmm
Agate Modules
Default
c36a1
Other Modules
c36a1, c42b1, c44b1.hpc, c44b1.hpc.mvapich2.3.5, c44b1.hpc.ompi3.1.6
Mangi Modules
Default
c36a1
Other Modules
c36a1, c42b1, c44b1.hpc, c44b1.hpc.mvapich2.3.5, c44b1.hpc.ompi3.1.6
Mesabi Modules
Default
c36a1
Other Modules
c36a1, c42b1, c44b1.hpc, c44b1.hpc.mvapich2.3.5, c44b1.hpc.ompi3.1.6