Melquiades: um programa de Monte Carlo para a simulação de sistemas multicomponentes utilizando modelos de potenciais arbitrários

Abstract

It was developed a general purpose Metropolis Monte Carlo program, which allows to use arbitrary mathematical functions as potential functions for interaction energy calculation, in order to simulate multicomponent system, MELQUIADES. MELQUIADES is a serial and stand-alone FORTRAN 90 and 2003 program for simulation of multicomponent systems using the Metropolis Monte Carlo Algorithm. It can be compiled using GNU Fortram Compiler (gfortran) in different GNU/Linux distribution and hardware. In the current version some capabilities implemented are: i) introduction of potential functions as plain text to facilitate the evaluation of new models; ii) besides Coulombic potential, Lennard-Jones, Buckingham or Yukawa potentials to can be used to calculate intermolecular interaction energy; iii) the configuration space is sampled either in canonical or isothermal-isobaric ensembles; iv) allows the multicomponent systems energy calculation and building of diverse neighbor list depending on the molecular size. The source code of MELQUIADES was written in modular format and allow the adaptation of analysis tools.