Molecular Monte Carlo Software
Software and Numerical Tools for the Discriminating
Monte Carlo Practitioner
Last update: January 7, 2000.
Please feel free to make
suggestions for additions to topper@cooper.edu.
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.
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Adaptive Simulated Annealing Codes from Lester Ingber.
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BOSS is a "totally boss" Monte Carlo simulation suite.
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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.
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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.
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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."
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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.
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MACROMODEL is a force field-based molecular modeling program
with molecular dynamics, stochastic dynamics and Monte Carlo conformational
generation algorithms built in.
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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.
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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.
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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.
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STERIC - Monte Carlo calculation of molecular volumes.
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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!
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XTOYS - Source code for simulation programs which run under XWindows
(notably, xising and xpotts).