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MCCCS Towhee

Photograph: Canyon Towhee, July 1998, Albuquerque NM
Project Administrator: Marcus G. Martin
E-mail: marcus_martin@users.sourceforge.net

 

 

Introduction to MCCCS Towhee

Towhee Project Executive Summary
    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.

A Brief History of MCCCS Towhee
    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 G. 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.

 

Site Map for MCCCS Towhee Web Manual

Citation Manual
    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.

Towhee Capabilities
    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.

User Manual
    Contains an overview of all of the files either input or output from the Towhee code. If you aren't sure where to start, look here

Example Manual
    This section describes the examples included with the current download version of Towhee and gives some tips for getting started with these examples.

Utility Summary
    This section describes the utility programs that are included with the Towhee distribution. These utilities are designed to either make setting up simulations easier, or to provide some post processing capability.

Download Towhee
    This section describes the steps required to download a version of the MCCCS Towhee program.

Code Manual
    This section explains the general structure of the Towhee program and also includes instructions on compiling Towhee and submitting bug reports.

Developer Manual
    The section contains information for Towhee developers, and for those who wish to become Towhee developers.

Algorithm Information
    This section contains essays discussing various topics related to the Monte Carlo algorithms implemented into Towhee. Topics range from a quick overview of the Monte Carlo method to detailed discussion about configurational-bias and the many faces of chemical potential.

References
    This section contains 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.

Towhee Publications
    A list of user publications that have utilized the Towhee code.

MCCCS Towhee on SourceForge
    The SourceForge home for Towhee. This is the place to come if you wish to submit bugs, request new features, or discuss general topics related to Towhee on the forums. It also contains the CVS repository for Towhee and the Towhee Bug Tracker utility.

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

 


Send comments to: Marcus G. Martin

Last updated: July 18, 2013