Difference between revisions of "Main Page"
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= Software = |
= Software = |
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| + | All of out software is freely available open source under the GPL. However, there are cases when we interface to commercial codes such as AMBER and CHARMM. These files are absent from the source tarball. If you do have a license, please contact Professor Wales for access to a full version. We work on three separate |
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| + | [[GMIN]]: A program for finding global minima and calculating thermodynamic properties from basin-sampling. |
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| + | [[OPTIM]]: A program for optimizing geometries and calculating reaction pathways |
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| + | [[PATHSAMPLE]]: A driver for OPTIM to create stationary point databases using discrete path sampling and perform kinetic analysis |
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| + | = Scripts = |
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| + | We have developed many scripts within the group to use in conjunction with |
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= Tutorials = |
= Tutorials = |
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| + | = Contact details = |
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| + | If you have something to add to this wiki, or would like to contribute code to our |
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Revision as of 00:14, 21 July 2010
Welcome to the Wales group software wiki!
This wiki will contain the documentation for all the software we maintain in the group, along with worked examples and useful tips.
We're currently in the process of migrating from an old website so please bear with us while we hammer out the problems and set things up. --Csw34 22:57, 20 July 2010 (UTC)
Software
All of out software is freely available open source under the GPL. However, there are cases when we interface to commercial codes such as AMBER and CHARMM. These files are absent from the source tarball. If you do have a license, please contact Professor Wales for access to a full version. We work on three separate
GMIN: A program for finding global minima and calculating thermodynamic properties from basin-sampling.
OPTIM: A program for optimizing geometries and calculating reaction pathways
PATHSAMPLE: A driver for OPTIM to create stationary point databases using discrete path sampling and perform kinetic analysis
Scripts
We have developed many scripts within the group to use in conjunction with
Tutorials
Contact details
If you have something to add to this wiki, or would like to contribute code to our