Leif Seute

Another incompatibility with the new openff toolkit version appears upon loading the datasets provided in the examples, e.g. https://espaloma.wangyq.net/experiments/mm_fitting_small . This caused by the introduction of hierarchy schemes ( https://docs.openforcefield.org/projects/toolkit/en/latest/releasehistory.html#atom-metadata-and-hierarchy-schemes-for-iterating-over-residues-chains-etc...

Thank you for your answer. Unfortunately, I can only find scripts to download data that does not include the nonbonded contribution to the energies and gradients calculated from gaff-2.11 and...

Thanks a lot! I will take a look at the dlc version.