When lambda=0 run the simulation without openmm-ml
xiki-tempula opened this issue · 2 comments
xiki-tempula commented
Currently when lambda=0 is used, the ML part is still being computed and it is just that it have zero weight. I wonder if it is possible that when lambda=0 is used, the openMM will be run without going through openmm-ml?
wiederm commented
Sure, that should be trivial to implement. Do you or @saratk1 have time to open a PR adressing this?
xiki-tempula commented
I think this lies in simulation.context.setParameter("lambda_interpolate", lambda_) so I'm not sure of how to best address this.