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.
BPGA
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The Birmingham Parallel Genetic Algorithm, successor of the Birmingham Cluster Genetic Algorithm
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disconnection
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Programs for creating and editing "traditional" disconnectivity graphs. Originally written by Mark Miller (now Durham) and further developed by the Wales group in Cambridge.
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GMIN
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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).
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OPTIM
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A program for optimising geometries and calculating reaction pathways from the Wales group in Cambridge.
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oxDNA
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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.
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PATHSAMPLE
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A driver for OPTIM to create stationary point databases using discrete path sampling and perform kinetic analysis from the Wales group in Cambridge.
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pyconnect
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Software for producing disconnectivity and metric disconnectivity graphs, and for calculating the principal components of chemical systems.
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