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The null transformation of naphthalene to naphthalene (where a ring is destroyed at one end and created at the other end) would be a great test case since we know the free energy difference should be zero. (Jed Pitera had a paper on this test case with Wilfred van Gunsteren.). We can do this in vacuum, implicit solvent, and explicit solvent.
This would be a very powerful test because of the novelty of our ability to handle ring opening and closing.
The text was updated successfully, but these errors were encountered:
Whoops, my mistake: I only implemented benzene <-> napthalene, not the naphthalene null transformation (which would require specifying the atom mappings to use).
The null transformation of naphthalene to naphthalene (where a ring is destroyed at one end and created at the other end) would be a great test case since we know the free energy difference should be zero. (Jed Pitera had a paper on this test case with Wilfred van Gunsteren.). We can do this in vacuum, implicit solvent, and explicit solvent.
This would be a very powerful test because of the novelty of our ability to handle ring opening and closing.
The text was updated successfully, but these errors were encountered: