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
This is a list of notable computer programs that are used for nucleic acid
Nucleic acids are biopolymers, macromolecules, essential to all known forms of life. They are composed of nucleotides, which are the monomers made of three components: a ...
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List of molecular graphics systems
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List of protein structure prediction software
This list of protein structure prediction software summarizes notable used software tools in protein structure prediction, including homology modeling, protein threading, ''ab initio'' methods, secondary structure prediction, and transmembrane h ...
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List of quantum chemistry and solid-state physics software
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT) ...
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List of software for Monte Carlo molecular modeling This is a list of computer programs that use Monte Carlo methods for molecular modeling.
* Abalone classical Hybrid MC
* BOSS classical
* Cassandra classical
* CP2K
* FEASST classical
* GOMC classical
* MacroModel classical
* Materials Studio ...
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List of software for nanostructures modeling
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Molecular design software
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Molecular dynamics
Molecular dynamics (MD) is a computer simulation method for analyzing the 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 dynamic "evolution" of th ...
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Molecular modeling on GPUs
Molecular modeling on GPU is the technique of using a graphics processing unit (GPU) for molecular simulations.
In 2007, NVIDIA introduced video cards that could be used not only to show graphics but also for scientific calculations. These cards ...
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Molecule editor
A 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 space, v ...
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