Difference between revisions of "Wales Group"
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| + | ===THE WALES GROUP PAGES HAVE MOVED!=== |
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| − | Members: |
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| + | http://www-wales.ch.cam.ac.uk/groupwiki |
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| − | * Dr David J. Wales |
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| − | * Szilard Fejer |
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| − | * Chris Whittleston |
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| − | * Hayley McKay |
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| − | * Dr Joanne Carr |
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| − | * Dr Dwaipayan Chakrabarti |
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| − | * Dr Edyta Malolepsza |
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| − | * Dr Birgit Strodel |
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| + | Please bare with us as we move things across. If you notice anything missing, please let me know! |
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| − | This page is intended to be an index of useful info concerning group practice and use of software including tutorials. Please feel free to add any notes you have on software use and especially on common problems you encounter. |
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| + | --[[User:csw34|csw34]] 22:04, 19 July 2010 (BST) |
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| − | == Group software == |
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| − | The official documentation can be found [http://www-wales.ch.cam.ac.uk/software.html here]. It is highly reccomended that before you start any jobs, you check the documentation to make sure you understand what each keyword you have specified does and if it's necessary! The links below provide a few working examples for each program the group uses, from initial setup to job submission. |
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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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| − | == Other useful software == |
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| − | * [[REX (Replica EXchange MD) with the MMTSB-toolset]] |
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| − | * [[gnuplot]] |
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| − | * [[VMD]] |
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| − | * [[Pymol]] |
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| − | == Useful scripts == |
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| − | * [[perm-prmtop.py]]: A python program that converts an AMBER9 topology file into one with a symmetrised potential with respect to exchange. |
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Latest revision as of 23:28, 20 July 2010
THE WALES GROUP PAGES HAVE MOVED!
http://www-wales.ch.cam.ac.uk/groupwiki
Please bare with us as we move things across. If you notice anything missing, please let me know! --csw34 22:04, 19 July 2010 (BST)