Wales Group

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Revision as of 14:41, 4 July 2008 by import>Mp466 (→‎Useful scripts)
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The usual suspects at Byron's Pool after Vanessa's viva

Members:

  • Dr David J. Wales
  • Szilard Fejer
  • Chris Whittleston
  • Hayley McKay
  • Dr Joanne Carr
  • Dr Dwaipayan Chakrabarti
  • Dr Edyta Malolepsza
  • Dr Birgit Strodel

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. Any links in red have not been written yet so if you get time, please fill in some of the gaps!

Group software

The official documentation can be found 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.

Showing your output to DJW is particularly important when you are starting to use one of these programs for the first time. Always question any output that looks suspicious.

  • 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

Useful software

Useful scripts

Useful linux stuff

Group practice

If you add a page under here please prefix the name with Wales or similar to avoid confusion with pages that apply to the whole sector.