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patonlab / GoodVibes

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
http://www.patonlab.colostate.edu
MIT License
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Remove the higher-energy duplicate with --dup #54

Closed aikonens closed 2 years ago

aikonens commented 2 years ago

I ran GoodVibes with the --dup argument and noticed that it removed the lowest energy conformer – conf_1 – as duplicate instead of the higher energy one – conf_10. The difference is only 0.5–0.6 kcal/mol, but could be changed to remove the higher energy and keep the lower energy ones. Both outputs are in the example.txt

example.txt

bobbypaton commented 2 years ago

This should now be fixed if --sort G is called. The conformers will be sorted based on stability first, and then the conformer appearing first in the ordered list will be retained ...