MCCCS Towhee: Difference between revisions
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Carl McBride (talk | contribs) (New page: [http://towhee.sourceforge.net/ MCCCS Towhee] is a Monte Carlo molecular simulation code originally designed for the prediction of fluid phase equilibria using atom-based [[force field...) |
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[http://towhee.sourceforge.net/ MCCCS Towhee] is a [[Monte Carlo]] molecular simulation code originally designed for the prediction of fluid phase equilibria using atom-based [[force fields]] and the [[Gibbs ensemble]] with particular attention paid to algorithms addressing molecule conformation sampling. The code has subsequently been extended to several ensembles, many different force fields, and solid (or at least porous) phases. | [http://towhee.sourceforge.net/ MCCCS Towhee] is a [[Monte Carlo]] molecular simulation code originally designed for the prediction of fluid phase equilibria using atom-based [[force fields]] and the [[Gibbs ensemble]] with particular attention paid to algorithms addressing molecule conformation sampling. The code has subsequently been extended to several ensembles, many different force fields, and solid (or at least porous) phases. The project is currently mantained by Marcus G. Martin. | ||
[[Category: Materials | ===External links=== | ||
*[http://towhee.sourceforge.net/ MCCS Towhee web site at sourceforge] | |||
[[Category: Materials modelling and computer simulation codes]] | |||
Latest revision as of 02:35, 18 November 2021
MCCCS Towhee is a Monte Carlo molecular simulation code originally designed for the prediction of fluid phase equilibria using atom-based force fields and the Gibbs ensemble with particular attention paid to algorithms addressing molecule conformation sampling. The code has subsequently been extended to several ensembles, many different force fields, and solid (or at least porous) phases. The project is currently mantained by Marcus G. Martin.