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MCCCS Towhee (Related Software)

 

 

Publicly Available Monte Carlo Molecular Simulation Packages
  • 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.

Programs that Towhee can use as Libraries
  • 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.

Useful Programs in combination with Towhee
  • 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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Send comments to: Marcus G. Martin

Last updated: July 25, 2014