This is a list of computer programs that are predominantly used for
molecular mechanics
Molecular mechanics uses classical mechanics to model molecular systems. The Born–Oppenheimer approximation is assumed valid and the potential energy of all systems is calculated as a function of the nuclear coordinates using Force field (chemi ...
calculations.
See also
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Car–Parrinello molecular dynamics
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Comparison of force-field implementations
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Comparison of nucleic acid simulation software
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List of molecular graphics systems
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List of protein structure prediction software
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List of quantum chemistry and solid-state physics software
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List of software for Monte Carlo molecular modeling
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List of software for nanostructures modeling
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Molecular design software Molecular design software is notable software for molecular modeling, that provides special support for developing molecular models ''de novo''.
In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemi ...
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Molecular dynamics
Molecular dynamics (MD) is a computer simulation method for analyzing the Motion (physics), physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamics ( ...
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Molecular modeling on GPUs
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Molecule editor
A notable molecule editor is a computer program for creating and modifying representations of chemical structures.
Molecule editors can manipulate chemical structure representations in either a simulated two-dimensional space or three-dimensional ...
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PyMOL
PyMOL is a source-available molecular visualization system created by Warren Lyford DeLano. It was commercialized initially by DeLano Scientific LLC, which was a private software company dedicated to creating useful tools that become universall ...
Notes and references
External links
SINCRISLinux4ChemistryWorld Index of Molecular Visualization ResourcesOpenScienceMaterials modelling and computer simulation codesA few tips on molecular dynamicsatomistic.software - atomistic simulation engines and their citation trends
{{DEFAULTSORT:Molecular mechanics modeling software
Computational chemistry software
Computational chemistry
Software comparisons
Molecular dynamics software
Molecular modelling software
Science software