search

choderalab / openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
http://openmmtools.readthedocs.io
MIT License
253 stars 81 forks source link

get_entropy() and get_enthalpy() does not work with pymbar4 #757

Open schuhmc opened 4 weeks ago

schuhmc commented 4 weeks ago

The method name and the default output of compute_entropy_and_enthalpy() have changed between pymbar3 and pymbar4.

Running either get_entropy() or get_enthalpy() will return a AttributeError when used with pymbar4.