When lambda=0 run the simulation without openmm-ml

wiederm / endstate_correction

Endstate corrections from MM to QML potential

https://wiederm.github.io/endstate_correction/

MIT License

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When lambda=0 run the simulation without openmm-ml #78

Open xiki-tempula opened 1 year ago

xiki-tempula commented 1 year ago

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 1 year ago

Sure, that should be trivial to implement. Do you or @saratk1 have time to open a PR adressing this?

xiki-tempula commented 1 year ago

I think this lies in simulation.context.setParameter("lambda_interpolate", lambda_) so I'm not sure of how to best address this.