DMCA
The molecular modeling toolkit: a new approach to molecular simulations (2000)
| Venue: | J. Comput. Chem |
| Citations: | 70 - 5 self |
BibTeX
@ARTICLE{Hinsen00themolecular,
author = {Konrad Hinsen and Rue Charles Sadron},
title = {The molecular modeling toolkit: a new approach to molecular simulations},
journal = {J. Comput. Chem},
year = {2000},
volume = {21},
pages = {79--85}
}
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Abstract
The Molecular Modeling Toolkit is a library that implements common molecular simulation techniques, with an emphasis on biomolecular simulations. It uses modern software engineering techniques (object-oriented design, a high-level language) in order 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 programming language (Python) is used for library implementation as well as for application scripts, (3) use of documented and machine-independent formats for all data files, and (4) interfaces to other simulation and visualization programs. 1
Keyphrases
molecular modeling toolkit molecular simulation new approach machine-independent format principal advantage modular library design object-oriented design library implementation common molecular simulation technique large monolithic simulation program modern software engineering technique biomolecular simulation visualization program data file high-level language application script easy extension single high-level general-purpose programming language
