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

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xiki-tempula opened this issue Jun 5, 2023 · 2 comments
Open

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

xiki-tempula opened this issue Jun 5, 2023 · 2 comments

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@xiki-tempula
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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
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wiederm commented Jun 5, 2023 •
edited

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

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

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@xiki-tempula @wiederm