Structural Biology Software Database
Structural Biology Software Database

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Category: Molecular Dynamics Force Fields (6 entries)

This is a collection of the popular force fields used in molecular dynamics simulation e.g. CHARMm and AMBER.

AMBER (Assisted Model Building with Energy Refinement)

AMBER is a molecular mechanical force field for the simulation of biomolecules which is in general use in a variety of simulation programs.
View Application Entry for AMBER (Assisted Model Building with Energy Refinement)

CHARMM (Chemistry at HARvard Molecular Mechanics)

CHARMM is a program for macromolecular simulations, including energy minimization, molecular dynamics and Monte Carlo simulations. This is the academic version named "CHARMM". The commercial version is named "CHARMm" with small "m" instead of large "M".
View Application Entry for CHARMM (Chemistry at HARvard Molecular Mechanics)

CHARMm (Chemistry at HARvard Molecular Mechanics)

CHARMm is the commercial version of CHARMM program for macromolecular simulations. It is one of the modules in Insight II and Quanta packages from MSI. CHARMm is a highly regarded and widely used simulation package. CHARMm combines standard minimization and dynamics capabilities with expert features including normal mode calculations, correlation analysis, and combined quantum and molecular mechanics (QM/MM) methods. Simulations provide information concerning molecular-level structure, interactions, and energetics. Originally developed in the laboratory of Professor Martin Karplus at Harvard University, this program allows you to perform classical empirical energy calculations on a variety of small and large molecular systems, including proteins, nucleic acids, and carbohydrates. It is availble for Silicon Graphics workstations, Cray servers ( T3E, J90, and T90) and IBM RS/6000 workstations.
View Application Entry for CHARMm (Chemistry at HARvard Molecular Mechanics)

CHARMM27 Topology and Parameter Files

This link provides CHARMM27 all-atom parameter and topology files included in the September 1999 release of the academic version of CHARMM.
View Application Entry for CHARMM27 Topology and Parameter Files


COMPASS is the first ab initio forcefield that has been parameterized and validated using condensed-phase properties in addition to various ab initio and empirical data for molecules in isolation. Consequently, this forcefield enables accurate and simultaneous prediction of structural, conformational, vibrational, and thermophysical properties for a broad range of molecules in isolation and in condensed phases. The latest on-going development of COMPASS force field focuses on parameterization of inorganic materials and mixed systems including interfaces of organic and inorganic materials.
View Application Entry for COMPASS


MM2 force field for hydrocarbons was described in Allinger, N. L., J. Amer. Chem. Soc., 99, 8127 (1977).
View Application Entry for MM2/MM3

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