Use functions coded in system, not integrator

choderalab / perses

Experiments with expanded ensembles to explore chemical space

http://perses.readthedocs.io

MIT License

179 stars 50 forks source link

Use functions coded in system, not integrator #370

Open pgrinaway opened 7 years ago

pgrinaway commented 7 years ago

We can simplify the relative free energy calculation driver app if we have the alchemical factory "bake" the switching functions into the system so that we only need to drive lambda in the integrator.

pgrinaway commented 6 years ago

The system now supports this, but leaving open because we are still using the functions in the integrator.