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Software for molecular mechanics modeling



Additional recommended knowledge

Short list of molecular mechanics programs


Min - Optimization, MD - Molecular Dynamics, MC - Monte Carlo, QM - Quantum mechanics.

Y - Yes.
I - Has interface.

View

3D

Model

Builder

Min MD MC QM Comments License
AGM Build Y Y Model building with charges and MM atom types
AMBER Y Y Y
BOSS Y Y Y OPLS
CHARMM Y Y Y Y I
UCSF_Chimera Y Visually appealing viewer
GROMACS Y High performance MD
GROMOS Y Y Geared towards biomolecules
LAMMPS Y Has potentials for soft and solid-state materials and coarse-grain systems
MCCCS Towhee Y Originally designed for the prediction of fluid phase equilibria
MDynaMix Y Parallel MD
MOE Y Y Y Y I Molecular Operating Environment
Packmol Y Builds complex initial configurations for Molecular Dynamics
NAB Y Generation of Models for "Unusual" DNA and RNA
Protein Local Optimization Program Y Y Y Y Helix, loop, and side chain optimization. Fast energy minimization.
QMOL Y Protein viewer
RasMol Y Fast viewer
Raster3D Y High quality raster images
TINKER I Y Y Y Y I Software Tools for Molecular Design
VMD + NAMD Y Y Y Fast, parallel MD
WHAT IF Y Y I I I Visualizer for MD. Interface to GROMACS.
YASARA Y Y Y Y Molecular-graphics, -modeling and -simulation program
 
This article is licensed under the GNU Free Documentation License. It uses material from the Wikipedia article "Software_for_molecular_mechanics_modeling". A list of authors is available in Wikipedia.
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