Chemistry at Harvard macromolecular

Chemistry at Harvard macromolecular mechanics (CHARMM) is the name of both a force field and a program incorporating that force field. The academic version of this program is designated CHARMM and the commercial version is called CHARMm. It was originally devised for proteins and nucleic acids. It has... 

CHARMM (chemistry at Harvard macromolecular mechanics) a molecular mechanics force field... 

Note The BIO+ force field is an implementation of the CHARMM (Chemistry at HARvard Macromolecular Mechanics) force field developed in the group of Martin Karplus at Harvard University. Like AMBER and OPLS, it is primarily designed to explore macromolecules. 

Tel. 617-495-4018, fax 617-495-1792, e-mail karplus huchel.bitnet Molecular dynamics package using Chemistry at Harvard Macromolecular Mechanics force field. Extensive scripting language for molecular mechanics, simulations, solvation, electrostatics, crystal packing, vibrational analysis, free energy perturbation (FEP) calculations, quantum mechanics/molecular mechanics calculations, stochastic dynamics, and graphing data. 

The CHARMM (Chemistry at HARvard Macromolecular Mechanics) force field is designed for the modelling (both molecular mechanics and dynamics calculations) of macromolecular systems [67]. A revision for carbohydrates was made by Ha et al. [40]. Kouwijzer and Grootenhuis [68-69] redeveloped the CHEAT force field a CHARMm-based force field for carbohydrates with which a molecule in aqueous solution is mimicked by a simulation of the isolated molecule. 

Brooks BR et al (2009) CHARMM - Chemistry at HARvard Macromolecular Mechanics (22 and higher) available at http /Avww.charmm.org... 

CHARMM = Chemistry at Harvard Macromolecular Mechanics MMFF = Merck molecular force field QM = quantum mechanics. 

The CHARMM (Chemistry at Harvard macromolecular mechanics) force field has been developed in the laboratory of Karplus (see CHARMM The Energy Function and Its Parameterization). The first, 1983, version was designed as a united type force field for protein and nucleic acids, where hydrogens of the CH3, CH2, and CH groups were treated implicitly. This approximation was important in protein modeling, but is inessential in the case of nucleic acid calculations. An improved all-atom model, specifically designed for the nucleic acids has been presented in 1986. Recently, in 1995, another reparametrized version of the CHARMM nucleic acid force field has been published. ... 

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