Software and Numerical Tools for the Discriminating Monte Carlo Practitioner

Please note: I do not necessarily recommend or endorse the use of the products listed here. They may just be resources I've heard about or that have been brought to my attention by their developers.

• Adaptive Simulated Annealing Codes from Lester Ingber.
• BOSS is a "totally boss" Monte Carlo simulation suite.
• CCP5 - Computer Simulation of Condensed Phases Software Library. CCP5 is a collaborative computational project for computer simulation of condensed phases. It's CHOCK FULL of good stuff! Here you can find all the source code from Allen and Tildesley's Computer Simulations of Liquids.
• Crystal Ball - Decisioneering's Monte Carlo simulation add-in for Microsoft Excel spreadsheets. Commercial software that lets you create, run and analyze stochastic spreadsheet models.
• Alan Shusterman at Reed College has a link to his Dynamic Equilibrium Model, a fun little java script that demonstrates an idealized model of chemical equilibrium using a random walk.
• FANTOM - (Fast Newton - Raphson Torsion Angle Minimizer) a program for "the calculation of conformations of linear and cyclic polypeptides and proteins with low conformational energies including distance and dihedral angle constraints from nuclear magnetic resonance experiments or for modeling purposes."
• FORTRAN 90 for the FORTRAN 77 Programmer.
• HYPERCHEM 5 is a molecular modeling program which, in its latest version, includes Metropolis Monte Carlo and Langevin dynamics algorithms.
• MACROMODEL is a force field-based molecular modeling program with molecular dynamics, stochastic dynamics and Monte Carlo conformational generation algorithms built in.
• MCSim Simulation Software "MCSim is a simulation package which allows you to design your own model (eventually dynamic, via ODEs) and to perform Monte Carlo stochastic simulations, or Bayesian inference through Markov Chain Monte Carlo simulations."
• What's gnu? MOISS, "Molecular Integration and Sampling Software," is GNU. It's a GNU/GPL diffusion QMC program.
• Netlib Repository of Mathematical Software at UTK/ORNL
• NIST Guide to Available Mathematical Software.
• Numerical Recipes Home Page.
• ProChemist is a Wintel program for studying organic compounds with a variety of computational methods, including Monte Carlo and molecular dynamics.
• Random Number Generators can be found on this page by Skip Carter.
• Scalable Parallel Random Number Generators Library for Parallel Monte Carlo Computations at NCSA. The name says it all...
• SPARTAN is a molecular modeling program which includes Monte Carlo and GA algorithms for conformational searching.
• STERIC - Monte Carlo calculation of molecular volumes.
• XMakeMol is a GNU-licensed molecular graphics code for UNIX, and is a wonderful thing. It is like a souped-up version of XMol, butwith distributed source code and extra features like animated GIFs. Happiness... NEW!
• XTOYS - Source code for simulation programs which run under XWindows (notably, xising and xpotts).