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

The Dynamo module library has been developed for the simulation of molecula r systems using hybrid quantum mechanical (QM) and molecular mechanical (MM ) potentials. Dynamo is not a program package but is a library of Fortran 9 0 modules that can be employed by those interested in writing their own pro grams 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 simula tions. This article outlines the general structure and capabilities of the library and describes in detail Dynamo's semiempirical QM/MM hybrid potenti al. Results are presented to indicate three particular aspects of this impl ementation-the handling of long-range nonbonding interactions, the nature o f the boundary between the quantum mechanical and molecular mechanical atom s and how to perform path-integral hybrid-potential molecular dynamics simu lations, (C) 2000 John Wiley & Sons, Inc.