The dynamo library for molecular simulations using hybrid quantum mechanical and molecular mechanical potentials

Autor: Martin J. Field, Celine Bret, Flavien Proust-De Martin, Marc Albe, Aline Thomas
Rok vydání: 2000
Předmět:
Zdroj: Journal of Computational Chemistry. 21:1088-1100
ISSN: 1096-987X
0192-8651
Popis: The Dynamo module library has been developed for the simulation of molecular systems using hybrid quantum mechanical (QM) and molecular mechanical (MM) potentials. Dynamo is not a program package but is a library of Fortran 90 modules that can be employed by those interested in writing their own programs for performing molecular simulations. The library supports a range of different types of molecular calculation including geometry optimizations, reaction-path determinations and molecular dynamics and Monte Carlo simulations. This article outlines the general structure and capabilities of the library and describes in detail Dynamo's semiempirical QM/MM hybrid potential. Results are presented to indicate three particular aspects of this implementation—the handling of long-range nonbonding interactions, the nature of the boundary between the quantum mechanical and molecular mechanical atoms and how to perform path-integral hybrid-potential molecular dynamics simulations. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1088–1100, 2000
Databáze: OpenAIRE
Externí odkaz: