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Add simple test systems for binding free energies #11

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jchodera opened this issue Nov 25, 2014 · 1 comment

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jchodera commented Nov 25, 2014

It would be nice to add a few test systems here:

two Lennard-Jones particles with and without opposite charges
two water molecules
an artificial binding site made of Lennard-Jones atoms
one water molecule in a box of water molecules
a host-guest system

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jchodera commented Nov 25, 2014

I'm working on adding this now. WIP PR in a moment.

jchodera mentioned this issue

[WIP] Adding some analytical / numerical binding free energy tests #12

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