Welcome to the Molecular Monte Carlo Home Page!
Last Update: December 2, 2002
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.
Other, Related Sites
(click here)
Random Links and Honorable Mentions
The MMC Home Page was selected by
HMS Beagle,
which is BioMedNet's online
magazine, as a featured "Web Pick of the Day."
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.