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MolarVerse / PQAnalysis

PQAnalysis is a API/CLI python package for the analysis of MD simulations
https://molarverse.github.io/PQAnalysis/
MIT License
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Case sensitivity for xyz2gen and gen2xyz CLI tools #105

Open Lucky-Armin opened 1 week ago

Lucky-Armin commented 1 week ago

It would be nice to preserve capital letters when converting data from the xyz to the gen format and vice versa. This would be handy when viewing a frame with VMD for example, as this program draws bonds based on distances for certain elements.

97gamjak commented 1 week ago

I'll have a lokk at it.Probably over the weekend i will manage to find some zume as this might need some major refactoring in a core module.