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.
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- Created 6 years ago
- Comments:5 (2 by maintainers)
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SGTM, we are scheduling a video chat soon.
@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!).