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MCCCS Towhee: Related Software

 

 

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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Last updated: March 28, 2018 Send comments to: Marcus Martin