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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. I am unclear on how exactly to acquire this package, but believe the folks at Materials Design are currently providing it to select customers.

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
  • The Vimes GUI for Towhee: The Vimes project has created a GUI for Towhee that is currently in a beta tester stage. If you would like to give it a try please let them (and us) know how it works for your needs.
  • Grace: graphing program that works with the examples and scripts in Towhee.
  • LAMMPS: molecular dynamics simulator that Towhee can read and write output for to allow conversion between MD and MC methods.
  • Rasmol: program for viewing pdb files.

 

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Send comments to: Marcus G. Martin

Last updated: December 14, 2006