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Yammp: Development of a molecular mechanics program using the modular programming method
Author(s) -
Tan Robert K.Z.,
Harvey Stephen C.
Publication year - 1993
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540140410
Subject(s) - modular design , computer science , molecular mechanics , development (topology) , programming language , computational science , computational chemistry , chemistry , mathematics , molecular dynamics , mathematical analysis
Molecular mechanics is a fast developing discipline with new methods and potential fields appearing every year. A versatile molecular mechanics program supports many methods and potential fields that make it unavoidably large. There are problems writing and maintaining large programs with traditional methods because of data and other dependencies. Modular programming provides a solution. A program is developed as a collection of highly independent modules containing only related data structures and procedures. These entities are isolated in the module and access to them is provided through a well‐defined and controlled interface. The high degree of independence circumscribes programming errors. Most of all, it reduces the cost of revising the program as only a small part of the program needs to be read and understood for each revision. We implemented a molecular mechanics program, yammp , using the modular programming method. © 1993 John Wiley & Sons, Inc.