Lindqvist -- a blog about Linux and Science. Mostly.

Lindqvist - a blog about Linux and Science. Mostly.

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Showing posts with label morph. Show all posts
Showing posts with label morph. Show all posts
10 June 2014

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

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I'm doing a lot of NEB (nudged elastic band) calculations using nwchem at the moment, and while getting 'neb convergence' is sim...
3 comments:
28 June 2013

466. morph xyz -- python script to morph .xyz files

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Rather naively I was hoping that by comparing two  molecule .xyz files and generating an average of them I would be able to conveniently gen...
2 comments:
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