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Add fancy GHMC integrators to openmmtools.integrators

See original GitHub issue

@kyleabeauchamp : Would you be OK with us pulling some of your fancy (G)HMC integrators into openmmtools.integrators from https://github.com/kyleabeauchamp/openmmtools/blob/hmc/openmmtools/hmc_integrators.py? It looks like you’ve got some great stuff in there, including ideas we could integrate into our base integrator classes to help with timing, performance, and acceptance rate analysis.

Issue Analytics

State:
Created 6 years ago
Comments:5 (2 by maintainers)

Top GitHub Comments

1reaction

kyleabeauchampcommented, Jul 10, 2017

SGTM, we are scheduling a video chat soon.

0reactions

jchoderacommented, Jul 10, 2017

@kyleabeauchamp : Just a quick update here—@maxentile has been testing out your XCGHMC to see if it might solve our sampling issues for trying to generate exact samples from the posterior distribution. There may be a couple of bugs we’re shaking out, so it would be great to have you two coordinate if he ends up needing to pull XCGHMC into openmmtools.integrators for the Langevin integrators paper we’re working on (which you’re still welcome to join as a coauthor!).

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