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CHARMM

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

Category:  Chemistry/Biochemistry

 

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.

There is a licensing restriction.  CHARMM is made available to academic users as source code, plus documentation and test input scripts, through Martin Karplus' group at Harvard University.