This is a list of computer programs that use
Monte Carlo method
Monte Carlo methods, or Monte Carlo experiments, are a broad class of computational algorithms that rely on repeated random sampling to obtain numerical results. The underlying concept is to use randomness to solve problems that might be determi ...
s for
molecular modeling
Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials scien ...
.
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Abalone classical Hybrid MC
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BOSS
Boss may refer to:
Occupations
* Supervisor, often referred to as boss
* Air boss, more formally, air officer, the person in charge of aircraft operations on an aircraft carrier
* Crime boss, the head of a criminal organization
* Fire boss, ...
classical
* Cassandra
classical
*
CP2K
CP2K is a freely available ( GPL) quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. It prov ...
* FEASST
classical
* GOMC
classical
*
MacroModel
MacroModel is a computer program for molecular modelling of organic compounds and biopolymers. It features various chemistry force fields, plus energy minimizing algorithms, to predict geometry and relative conformational energies of molecules ...
classical
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Materials Studio
Materials Studio is software for simulating and modeling materials. It is developed and distributed by BIOVIA (formerly Accelrys), a firm specializing in research software for computational chemistry, bioinformatics, cheminformatics, molecular ...
classical
*
''ms''2classical
*RASPA
classical
* QMCPACK
quantum
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Spartan
Sparta ( Doric Greek: Σπάρτα, ''Spártā''; Attic Greek: Σπάρτη, ''Spártē'') was a prominent city-state in Laconia, in ancient Greece. In antiquity, the city-state was known as Lacedaemon (, ), while the name Sparta refe ...
classical
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Tinker
Tinker or tinkerer is an archaic term for an itinerant tinsmith who mends household utensils.
Description
''Tinker'' for metal-worker is attested from the thirteenth century as ''tyckner'' or ''tinkler''. Some travelling groups and Romani p ...
classical
* Towhee
classical[{{cite journal, last=Martin, first=Marcus G., collaboration=Towhee, title= MCCCS Towhee: a tool for Monte Carlo molecular simulation., journal=Molecular Simulation, date=16 September 2013, volume=39, issue=14–15, pages=1212–1222, doi=10.1080/08927022.2013.828208, s2cid=97160184]
See also
*
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 (D ...
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Comparison of software for molecular mechanics modeling
This is a list of computer programs that are predominantly used for molecular mechanics calculations.
See also
* Car–Parrinello molecular dynamics
* Comparison of force-field implementations
*Comparison of nucleic acid simulation software ...
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Comparison of nucleic acid simulation software
This is a list of notable computer programs that are used for nucleic acids simulations.
See also
References
Computational chemistry software
Software comparisons
Molecular dynamics software
Molecular modelling software
{{sc ...
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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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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 ...
References
Molecular modelling software
Monte Carlo molecular modelling software