Premium
The dynamo library for molecular simulations using hybrid quantum mechanical and molecular mechanical potentials
Author(s) -
Field Martin J.,
Albe Marc,
Bret Céline,
ProustDe Martin Flavien,
Thomas Aline
Publication year - 2000
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 - 10.1002/1096-987x(200009)21:12<1088::aid-jcc5>3.0.co;2-8
Subject(s) - molecular dynamics , dynamo , quantum , statistical physics , fortran , range (aeronautics) , physics , monte carlo method , computational science , path (computing) , computer science , aerospace engineering , quantum mechanics , magnetic field , mathematics , engineering , statistics , programming language , operating system
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