Publicly Available Monte Carlo Molecular Simulation Packages
Programs that Towhee can use as Libraries
- BOSS: Bill Jorgensen's Monte Carlo package for simulations in single
simulation box ensembles.
- 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.
- 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.
Useful Programs in combination with Towhee
- SeqQuest: Peter Schultz's package for local orbital Quantum Density Functional Theory calculations.
This can be linked into Towhee to allow the use of Quantum Mechanical energies during a Monte Carlo simulation.
- 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.
- 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.
- Grace: graphing program that works with the examples and scripts in Towhee.
- LAMMPS: molecular dynamics software. Towhee can read and write output for to allow conversion
between Molecular Dynamics and Monte Carlo methods.
- 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.
- Rasmol: program for viewing pdb files.
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