Ivy Zhang

@dominicrufa any comments before I write some tests?

@dominicrufa can you review again?

@jchodera @mrshirts What's the status of this issue? Will there be a bug fix release soon? I just ran into this issue as well and fixed it by installing from...

@ijpulidos : I've pushed the small molecule neutral and charge tests. The charge test isn't done yet, but I was thinking you could take over from here? The charge test...

@ijpulidos : Update: I've fixed the parametrization error in the charge test that I mentioned above

To speed up this test, see https://github.com/choderalab/perses/issues/1058#issuecomment-1188299488

Notes from discussion with Iván today: - We are seeing that small molecule (CCC->CCCC) neutral test fails -- i.e. there is a large discrepancy between forward and reverse transformations. ```...

We should choose a transformation with fewer rotatable bonds in one state but still has a large free energy difference, like paracetamol to phenol

@ijpulidos : Can you try generating the same plot with openmmtools 0.21.4? Just want to see if those results also yield a large statistical inefficiency.

@ijpulidos : Did you run phenol to paracetamol with the rest htf as well?