Patrick Quoika

Label alignment in nodes in Sankey plot

5

Dear devs, Recently, I have been playing around with Sankey plots in plotly. This tool is really great. I have been looking for a specific feature that I couldn't find...

openff.interchange should be a dependency

1

Hi Devs, I know the project is in an early stage, but I would already like to try it out. I installed it from conda-forge with micromamba, which seemed to...

Hi Devs, I noticed that the solvent boxes in `absolv` are always prepared with the same density, independent of the chosen solvent. I found that `absolv.setup.setup_system()` would generally accept a...

HREX does not evaluate custom biases properly?

20

Dear Devs, TL;DR: I believe that custom biases are not passed on properly between replicas and therefore the acceptance probably cannot be calculated properly. Context: I want to run Hamiltonian...