| CHARMM (Chemistry
at HARvard Macromolecular
Mechanics) is a program for macromolecular
dynamics and mechanics. It performs standard molecular dynamics
in many different ensembles (e.g., NVE, NVT, NPT) using state-of-the-art
algorithms for timestepping, long range force calculation and periodic
images. CHARMM can be used for energy minimization, normal modes and
crystal optimizations as well. The potential energy functions available
for use with CHARMM have been extensively parameterized for simulations
of proteins, nucleic acids and lipids. Free energy methods
for chemical and conformational free energy calculations are also
fully developed and available in CHARMM. Many other novel tools have been
developed and are available in CHARMM, these include: replicas (multiple
copies); many types of restraints and constraints, including fixed atoms,
atomic, NOE, dihedral and internal coordinate restraints and generalized
SHAKE for bonds and arbitrary internal coordinates; minimium energy path
following and transition state optimization; etc.
CHARMM development began in the research group of Professor Martin Karplus at Harvard University. Development continues throughout the world with contributing developers in over 20 universities, research institutes and companies. CHARMM is available to academic users in full source form, plus extensive documentation and test input scripts, through Harvard University. A license for CHARMM can be obtained by inquiring to: Professor Martin Karplus
The appropriate references for CHARMM in publications are:: CHARMM: A Program for Macromolecular Energy, Minimization, and Dynamics Calculations, J. Comp. Chem. 4, 187-217 (1983), by B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus. CHARMM: The Energy Function and Its Parameterization with an Overview of the Program, in The Encyclopedia of Computational Chemistry, 1, 271-277, P. v. R. Schleyer et al., editors (John Wiley & Sons: Chichester, 1998), by A. D. MacKerell, Jr., B. Brooks, C. L. Brooks, III, L. Nilsson, B. Roux, Y. Won, and M. Karplus. CHARMm (the commercial version of CHARMM) is available to scientists in industry, and academic researchers who wish to have full user support, through MSI. |