Nick J. Browning

@jchodera The issue posted by @askusay here: https://github.com/choderalab/openmmtools/issues/459 might also be related.

Hey @ljmartin, I'm not sure if it's simple as a single issue. Both the electrostatics and vdW components are incorrect - you can see this by comparing the figure in...

Has anyone managed to test my code-sample yet?

@andrrizzi thanks for the reply! Yeah I wasn't quite sure which was the best approach - using alchemical_pme_treatment='exact' indeed doesn't provide derivatives wrt. lambda_electrostatics. I tried switching alchemical_pme_treatment='coulomb' using PME...