Gibbs Project: Introduction

Gibbs Project - Introduction


The Gibbs project focuses on a general implementation of the Gibbs ensemble molecular simulation algorithm for direct simulation of multicomponent equilibria between fluid phases. The Gibbs ensemble Monte Carlo method (Molec. Phys., 61, 813, 1987) is based on performing a simulation in two regions coupled by volume change and particle transfer steps.

At the present time, the code covers mixtures of molecules described as a collection of Lennard-Jones and charge interaction centers. A primary objective of the project is the development of accurate intermolecular potential models. For this reason, Hamiltonian scaling concepts for covering a range of intermolecular potentials in a single simulation are included in the code.


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Last modified by AZP, June 12, 1996.