CHARMM (Chemistry at HARvard Macromolecular Mechanics) is a program for macromolecular dynamics and mechanics.

Category:  Chemistry/Biochemistry

Availability: There is a licensing restriction and as such this software is not accessible to all users of the cluster.  However, CHARMM is made available to academic users as source code, plus documentation and test input scripts, through Martin Karplus' group at Harvard University.  If your group is interested in a license, please contact the CHARMM Development Project and CCR will setup the license so it is accessible for your group only.


CHARMM can perform molecular dynamics in many different ensembles (e.g., NVE, NVT, NPT) using state-of-the-art algorithms for timestepping, long range force calculation (including Ewald and PME methods) and periodic images.

Some selected features:

  • Potential energy functions in CHARMM have been specially parameterized for simulations of proteins, nucleic acids and lipids.
  • Energy minimization, normal modes and crystal optimizations are available.
  • Free energy methods for chemical and conformational free energy calculations.
  • Provides many types of constraints, including fixed atoms, atomic, NOE, dihedral and internal coordinates.