openmm / openmm_workshops

32 stars 10 forks source link

add fix to ML/MM mixed system example #13

Closed sef43 closed 3 months ago

sef43 commented 1 year ago

There was a bugfix in openmm-ml https://github.com/openmm/openmm-ml/pull/56 that also needs to be updated in the example notebook. The example will behave correctly but only because the ML region is a contiguous set of atoms that starts from atom 0.