Using the faster LangevinDynamicsMove
#1138
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I just wanted to make sure that the new integrator wouldn't change anything in our benchmarks, just me being cautious. We get the same results with our
In terms of the performance gain, I was able to obtain about a 20% increase for the solvent phase and about a 9% increase for the complex phase. So this should be good to merge :). |
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Description
We should be using the faster
LangevinDynamicsMoveby default in our CLI workflow.Tests and test systems were also updated to reflect the changes.
Motivation and context
Increase performance by using the faster
LangevinMiddleIntegrator.Resolves #1137
How has this been tested?
Change log