This page is meant to serve as an international information resource for those who use "random walks" (stochastic methods) to simulate and analyze molecular systems. You will find links to hypertext tutorials on Monte Carlo methods here as well as software repositories and other information.

Molecular Monte Carlo: What Is It?

Although Monte Carlo methods are used in a dizzingly diverse number of ways, in the context of molecular computations there are five types most commonly encountered:

"classical" Monte Carlo, or CMC (samples are drawn from a probability distribution, often the classical Boltzmann distribution, to obtain thermodynamic properties, minimum-energy structures and/or rate coefficients, or perhaps just to sample conformers as part of a global conformer search algorithm);
"quantum" Monte Carlo, or QMC (random walks are used to compute quantum-mechanical energies and wavefunctions, often to solve electronic structure problems, using Schroedinger's equation as a formal starting point);
"path-integral" quantum Monte Carlo, or PMC (quantum statistical mechanical integrals are computed to obtain thermodynamic properties, or even rate coefficients, using Feynman's path integral as a formal starting point);
"volumetric" Monte Carlo, or VMC (random and quasirandom number generators are used to generate molecular volumes and sample molecular phase-space surfaces);
"simulation" Monte Carlo, or SMC (stochastic algorithms are used to generate initial conditions for quasiclassical trajectory simulations, or to actually simulate processes using scaling arguments to establish time scales or by introducing stochastic effects into molecular dynamics. "Kinetic Monte Carlo" is an example of an SMC method. So is "thermalization" of a molecular dynamics trajectory.)

There are many variations on these basic themes in the literature. For example, molecular dynamics is often coupled to stochastic engines to provide rapid thermalization. Then there are Nose walks, Brownian dynamics...you get the idea.

The results of "Molecular Monte Carlo" calculations can be used to predict thermally-averaged structures, molecular charge distributions, reaction rate constants, free energies, dielectric constants, compressibilities, heat capacities, phase transition temperatures - just about anything.

MMC Conferences, Journals and Reference Databases (click here)

Monte Carlo Tutorials (click here)

Online Papers, Books and Discussions (click here)

Other, Related Sites (click here)

Software and Numerical Tools for the Discriminating Monte Carlo Practitioner (click here)

Random Links and Honorable Mentions

Feel free to visit Yahoo's List of Internet Randomizers and use one to access a random web page!

The MMC Home Page was selected by HMS Beagle, which is BioMedNet's online magazine, as a featured "Web Pick of the Day."

The MMC Home Page was selected to be listed in ISI Current Web Contents.

Science, the journal of the AAAS, picked the MMC Home Page as a "Hot Pick" in its NetWatch column.

Local Links

Cooper Union Home Page Cooper Union Chem Eng and Chemistry

Thanks for coming by. The MMC Home Page is constantly under construction (sort of like midtown Manhattan!). Whenever I have time, I crawl the Web looking for useful/interesting/ relevant material. Please send me email at topper@cooper.edu if you would like to suggest an addition to this page, or submit a link to your own Molecular Monte Carlo resource. Your host: Robert Q. Topper.

hits since February 29, 2000.