Simulation of Self Assembly

This page lists links to downloads and documentation for the major software packages that have been developed and used for research in the Programme Grant.


The Birmingham Parallel Genetic Algorithm, successor of the Birmingham Cluster Genetic Algorithm


Programs for creating and editing "traditional" disconnectivity graphs. Originally written by Mark Miller (now Durham) and further developed by the Wales group in Cambridge.


A program from the Wales group in Cambridge for global optimisation using basin-hopping and calculation of thermodynamic properties using basin-sampling. Originally developed by David Wales and Jonathan Doye (now Oxford).


A program for optimising geometries and calculating reaction pathways from the Wales group in Cambridge.


Monte Carlo and molecular dynamics of patchy particles and the coare-grained DNA and RNA models of the Oxford group. Code for CPUs and NVIDIA GPUs.


A driver for OPTIM to create stationary point databases using discrete path sampling and perform kinetic analysis from the Wales group in Cambridge.


Software for producing disconnectivity and metric disconnectivity graphs, and for calculating the principal components of chemical systems.