MonteLab
MonteLab is a package of Monte Carlo simulation programs for simulation of bulk fluids and solids and particle systems (clusters). For a bulk system of atoms, thermodynamic quantities as the pressure, the inner energy and the heat capacity can be obtained. For clusters, the inner energy and the radii of gyration are examples of obtainable quantities.
MonteLab is a program for you who want to calculate different thermodynamic quantities for a system in an equilibrium or metastable state. MonteLab exists for a variety of systems.
• Bulk (periodic boundary constraints).
• System of one cluster.
• Pair-potentials as Lennard-Jones (12-6) or Morse potential.
• The many-body alloy potential (MBA) for metals.
• The canonical (NVT) ensemble.
• The microcanonical (NVE) ensemble.
MonteLab uses the standard Metropolis Monte Carlo method with modifications in some cases. One of the aims with writing MonteLab has been to make a program that is easy to understand, use and modify. Therefore, the documentation is extensive in the forms of a highly commented code, a User's Guide and a Programmer's Guide.
The User's guide give the theory behind the simulations as well as how to run the program. In the Programmer's Guide, information on the structure of the code is given. With the Programmer's Guide, a modification of the code for new systems and ensembles should not be too difficult to do.
Free fortran code
The program is a free software in the form of fortran 77 code. MonteLab is suitable for research as well as education. Every reasonable effort has been made to eliminate errors in the program, but the authors cannot assume responsibility for the consequences of their use. The programs might be freely used and modified. The program is written with one main program and a number of modules. The modules can relatively easy be modified in order to simulate new systems.
You will recieve the program by sending a registration e-mail to Wendelsbergs beräkningskemi including the following data:
1. Your name.
2. Your e-mail address.
3. Your university and department or your company or "student".
User's Guide
A user's guide is downloadable as a pdf document. The User's Guide consists of a brief introduction to the Metropolis method, the statistical mechanics which is used in MonteLab and a description of how to run MonteLab.
Programmer's Guide
A programmer's guide is downloadable as a pdf document. The Programmer's Guide consists of flow charts, variable explanations and description of the routines.
Authors of MonteLab
Dr. Jan Westergren
Department of Experimental Physics/ Molecular Physics Group
Chalmers University of Technology and
Göteborg University
Göteborg
Sweden
Professor Sture Nordholm
Department of Physcal Chemistry
Göteborg University
Göteborg
Sweden
Publications
On the role of density fluctuations in the equation of state of a simple fluid
Jan Westergren, Sture Nordholm and Robert Penfold
Mol. Sim., 27, 17 (2001)
Statistical theory of cluster cooling in rare gas. II. The PEMET model
Jan Westergren, Sture Nordholm and Hongrei Li
Phys. Chem. Chem. Phys. 4, 1815, (2002)
Cooling efficiency in collisions between Pd13 and He, Ne, Ar and Kr
Jan Westergren, Sture Nordholm and Arne Rosén
Eur. Phys. J. D, 22, 81, (2003)
Melting of palladium clusters - Density of states determination by Monte Carlo simulation
Jan Westergren and Sture Nordholm
Chem. Phys. 290, 189, (2003)
Simulation of the Melting and Cooling of Palladium Clusters
Jan Westergren, Doctoral thesis, Chalmers University of Technology and Göteborg University, Göteborg, Sweden, 2001
