Paper Info
Title
The molecular modeling toolkit: A new approach to molecular simulations
Abstract
The Molecular Modeling Toolkit is a library that implements common molecular simulation techniques, with an emphasis on biomolecular simulations. It uses modem software engineering techniques (object-oriented design, a high-level 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 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. (C) 2000 John Wiley & Sons, Inc.
Year
DOI
Venue
2000
10.1002/(SICI)1096-987X(20000130)21:2<79::AID-JCC1>3.0.CO;2-B
JOURNAL OF COMPUTATIONAL CHEMISTRY
Keywords
Field
DocType
molecular simulation,biomolecules,object-oriented design
Object-oriented design,Mathematical optimization,Programming language,Visualization,Molecular simulation,Computer science,Computational science,Modular design,Data file,Molecular model,Python (programming language),Scripting language
Journal
Volume
Issue
ISSN
21
2
0192-8651
Citations 
PageRank 
References 
44
9.43
0
Authors
1
Name
Order
Citations
PageRank
Konrad Hinsen112645.16