MCCCS Towhee

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.
It is the hope of the developers that Towhee serves as a useful tool for the molecular simulation community and allows science to move forward more quickly by eliminating the need for individual research groups to rewrite routines that already exist and instead allows them to focus on algorithm advancement, force field development, and application to interesting systems.

The Monte Carlo for Complex Chemical Systems (MCCCS) program was first developed in 1994 in J. Ilja Siepmann's research group at the University of Minnesota starting with software dating back to the dawn of the configurational-bias Monte Carlo method. From 1994 to 1999 the code took shape as J. Ilja Siepmann, Marcus G. Martin, Bin Chen, Collin D. Wick, Jeffrey J. Potoff, and John M. Stubbs all implemented (and developed) algorithms and force fields for predicting phase coexistence using Monte Carlo. This research on MCCCS was supported by the National Science Foundation (Siepmann), and the Department of Energy (DoE) Computational Science Graduate Fellowship (Martin and Wick). In 1999 the MCCCS program was placed under a GNU general public license, but was not widely distributed.
In 2000 the DoE Office of Industrial Technologies, later renamed the Industrial Technologies Program, funded Marcus Martin and some industrial collaborators to make MCCCS accessible to the broad molecular simulation community by creating a web manual, improving the ease of use, and distributing the code via the web. This new version was called MCCCS Towhee, and is maintained by marcus_martin@users.sourceforge.net.
In 2003 Towhee began migrating to the SourceForge site and it finished moving there completely in September of 2005. The user base has continued to swell, and new developers are leaving their mark upon the code. Instructions for downloading, unpacking, and compiling the current Towhee release are found on the Towhee download web page.

The methods and force fields implemented into Towhee represent the ideas and efforts of a great many people. The Citation Manual explains how users of Towhee can use the information provided in the towhee_citation output file as a convenient summary of the important works to consider referencing based upon the algorithms and force fields utilized in their own simulations.

Contains a list of all the Ensembles and Monte Carlo moves implemented into Towhee and summarizes all of the force fields included with the distribution.

An overview of all of the files either input or output from the Towhee code. A good place for new users to begin.

Description of the examples included with the current version of Towhee and some tips for getting started with these examples.

Description of the utility programs included within the Towhee distribution. These utilities are designed to either make setting up simulations easier, or to provide some post processing capability.

The steps required to download a version of the MCCCS Towhee program.

Explains the general structure of the subroutines in Towhee, and also includes instructions on compiling Towhee and submitting bug reports.

Information for active or aspiring Towhee developers.

Essays discussing various topics related to the Monte Carlo algorithms implemented into Towhee. Topics range from an introductory overview of the Monte Carlo method to detailed discussion about configurational-bias and the many varieties of chemical potential.

References to papers and books that are either the source materials for the methods or force fields in Towhee, or are helpful reviews of those subjects.

A list of publications that utilized the Towhee code.

The SourceForge home for Towhee. This is the place to submit bugs, request new features, or discuss general topics related to Towhee on the forums. It also contains the Subversion repository for Towhee.

Software packages that are useful in combination with Towhee and a list of other publicly available Monte Carlo molecular simulation packages.