openforcefield / amber-ff-porting

Scratch space for porting amber FFs into SMIRNOFF format
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Control for HIS Resonance #30

Closed j-wags closed 3 years ago

j-wags commented 3 years ago

Controls for the different explicit single/double bonding patterns in valid of HIS resonance forms / protomers / charge states (HIP/HID/HIE) by doing a SMARTS search on the pattern [C:1]1~[C:2]~[N:3]~[C:4]~[N:5]1 (generic form for imidazole) and removing bond orders and formal charges from all matching atoms/bonds.

Additional context

This seems like a perfect opportunity for a pun involving "Hiss Resonance" from the video game Control (spoilers) but I'm drawing a total blank.