580. Python script: Interpolate between structures in a multi-xyz file

I'm doing a lot of NEB (nudged elastic band) calculations using nwchem at the moment, and while getting 'neb convergence' is sim...

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572. autorotate/superimpose python script

If you want to calculate reaction coordinates between two structures you need to make sure that the structures haven't been rotated or t...

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519. Formatting an XYZ molecular geometry file using python

This is a silly little script -- ECCE, which I use to manage all my computations, is very particular about what XYZ files it can and cannot ...

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518. Generating enantiomers of molecular structures given in XYZ coordinates using python.

What I'm showing here is probably overkill -- there may be better ways of doing this with sed/awk*. However, since I had most of the cod...

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