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maxscheurer / pycontact

Analysis of non-covalent interactions in MD trajectories
https://pycontact.github.io/
GNU General Public License v3.0
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FF independent hydrogen bond calculations #38

Closed maxscheurer closed 7 years ago

maxscheurer commented 7 years ago

I already implemented the FF independent hydrogen bonds in the single core version, just needs to be transferred... We should read the O/N/S atom names from a Class, not hardcode them....