List of software for Monte Carlo molecular modeling
Encyclopedia
This is a list of Monte Carlo
computer programs that are used for molecular modeling.
Monte Carlo method
Monte Carlo methods are a class of computational algorithms that rely on repeated random sampling to compute their results. Monte Carlo methods are often used in computer simulations of physical and mathematical systems...
computer programs that are used for molecular modeling.
- AbaloneAbalone (molecular mechanics)Abalone is a general purpose molecular dynamics and molecular graphics program for simulations of bio-molecules in a periodic boundary conditions in explicit water or in implicit water models...
classical Hybrid MC - BOSSBOSS (molecular mechanics)BOSS is a general-purpose molecular modeling program that performs molecular mechanics calculations, Metropolis Monte Carlo statistical mechanics simulations, and semiempirical AM1, PM3, and PDDG/PM3 quantum mechanics calculations...
classical - ICM classical
- MacroModelMacroModelMacroModel is a computer program for molecular modelling of organic compounds and biopolymers. It features various force fields coupled with energy minimization algorithms for the prediction of geometry and relative conformational energies of molecules...
classical - Materials StudioMaterials StudioMaterials Studio is software for simulating and modeling materials developed and distributed by Accelrys, a company specializing in research software for computational chemistry, bioinformatics, cheminformatics, molecular simulation, and quantum mechanics....
classical - MCCCS Towhee classical
- pi-qmc quantum
- Qwalk quantum
- TINKERTINKERTINKER is a computer software application for molecular dynamics simulation with a complete and general package for molecular mechanics and molecular dynamics, with some special features for biopolymers...
classical - Zori quantum
- SPARTANSpartan (software)SPARTAN is a molecular modeling and computational chemistry application from . It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional models, post-Hartree-Fock models, and thermochemical recipes including T1....
classical
See also
- List of quantum chemistry and solid state physics software
- List of software for molecular mechanics modeling
- List of nucleic acid simulation software
- Molecular design softwareMolecular Design softwareMolecular design software is software for molecular modeling, that provides special support for developing molecular models de novo.In contrast to the usual molecular modeling programs such as the molecular dynamics and quantum chemistry programs, such software directly supports the aspects related...
- Molecule editorMolecule editorA molecule editor is a computer program for creating and modifying representations of chemical structures.Molecule editors can manipulate chemical structure representations in either two- or three-dimensions. Two-Dimensional editors generate output used as illustrations or for querying chemical...