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UCL-CCS / TIES

Topology Superimposition based on joint graph traversal
MIT License
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Problem with charges in the system #136

Closed bieniekmateusz closed 2 years ago

bieniekmateusz commented 4 years ago

It is apparently tricky when you change a system and change changes along lambda. However, what happens if you remove a charges -1 initially (disappears) and then appear -1 later? Is there no quite some space where that -1 is not present in the middle of the lambdas? How would lambda have to be set up to ensure that the charges stay the same through the transformation?

bieniekmateusz commented 4 years ago

Ie could you match Disappearing and appearing electrostatics in a way such taht tehy happen over their own lambdas?