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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Showing posts with label molecule. Show all posts
Showing posts with label molecule. Show all posts
557. Briefly: Drawing Molecules on Linux: ACD/ChemSketch in Wine
This is another post where I'm cheating a bit -- this is a windows program running in wine. Let me explain. Sometimes you absolutely nee...
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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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