The molecular modeling toolkit: A new approach to molecular simulations

The Molecular Modeling Toolkit is a library that implements common molecula r simulation techniques, with an emphasis on biomolecular simulations. It u ses modem software engineering techniques (object-oriented design, a high-l evel language) to overcome limitations associated with the large monolithic simulation programs that are commonly used for biomolecules. Its principal advantages are (1) easy extension and combination with other libraries due to modular library design; (2) a single high-level general-purpose program ming language (Python) is used for library implementation as well as for ap plication scripts; (3) use of documented and machine-independent formats fo r all data files; and (4) interfaces to other simulation and visualization programs. (C) 2000 John Wiley & Sons, Inc.