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Publicly Available Monte Carlo Molecular Simulation Packages
- BOSS: Bill Jorgensen's Monte Carlo package.
- Cassandra: Ed Maginn's open source Monte Carlo package.
- Etomica: David Kofke's Java based Monte Carlo package originally designed for use as a
teaching tool, but potentially powerful enough for research grade application.
- GPU Optimized Monte Carlo (GOMC) Jeff Potoff's open source Monte Carlo package.
- MedeA-GIBBS: Alain Fuch's Gibbs ensemble Monte Carlo package
that contains many of the same algorithms implemented into Towhee, plus the use of anisotropic united-atoms.
- Music: Randall Snurr's Grand Canonical ensemble Monte Carlo package
that is designed especially for adsorption of molecules in porous materials.
- RASPA 2: Dubbledam et al. open source Monte Carlo package with a
good selection of algoritms (including a different CBMC implementation) and force fields.
- Wikipedia has a list of
software for Monte Carlo molecular modeling.
Programs that Towhee can use as Libraries
- Tramonto/FasTram:
Laura Frink's package for Classical Density Functional Theory calculations.
This can be linked into Towhee and used as an implicit solvation potential.
Useful Programs or force field docementation
- DL_POLY: molecular dynamics software. Towhee can create input files for this
program for those who wish to use Monte Carlo to equilibrate a system and then follow that up with Molecular Dynamics calculations.
- Charmm force field and software web site.
- Alex Mackerell's Charmm force field parameter files
- LAMMPS: molecular dynamics software. Towhee can read and write output for to allow conversion
between Molecular Dynamics and Monte Carlo methods.
- Scienomics sells software that puts a friendly face onto the Towhee program (among others). Their MAPS
software provides a GUI and some additional thermodyamics tools for those who prefer an industrial style software interface.
- Rasmol: program for viewing pdb files.
- J. Ilja Siepmann's research group and TraPPE force field documentation.
- xmGrace: graphing program that works with the examples and scripts in Towhee.
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