TOWHEE

Towhee is a Monte Carlo molecular simulation code originally designed for the prediction of fluid phase equilibria using atom-based force fields 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. Hopefully Towhee will serve as a useful tool for the molecular simulation community and allow science to move forward more quickly by eliminating the need for individual researchers to rewrite routines that already exist and instead allows them to focus on applications to interesting systems of industrial and academic interest.

Towhee in MAPS®

The Materials and Processes Simulations (MAPS) platform is a user friendly environment for molecular modeling and simulations. Its plug-in architecture enables scientists to use the best technology for a given problem. The MAPS platform runs on Linux and Windows® XP operating systems. MAPS includes a series of tools enabling the construction of molecular systems, finite and periodic, mesoscale systems, 3D visualization and other utilities. The Towhee user can quickly create a molecular model, using standard sketching tools or MAPS polymers builder, and set up calculations using the Towhee graphical user interface which gives access to many of Towhee's advanced capabilities. Analysis tools and graphs available in MAPS enable an easy representation of generated results. MAPS' client-server architecture makes use of the best computational resources available and enables the execution of Towhee simulations on numerous operating systems. Finally, efficient interaction with office productivity software enables rapid production of presentations and reports.