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choderalab / openmmtools

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

Add `get_temperature()` and `set_temperature()` to our `LangevinIntegrator` base class #716

Closed mikemhenry closed 1 year ago

mikemhenry commented 1 year ago

I think that is the correct location, see https://github.com/openmm/openmm/issues/4226

ijpulidos commented 1 year ago

I think the changes from that discussion need to happen at the openmm level.