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Is there an "intended" way to rerun a simulation at new alchemical states?
#475
opened Jul 6, 2020 by
mrshirts
Issue with Hydration Free Energies with OpenMM & OpenMMTools
#474
opened May 30, 2020 by
nickjbrowning
Fix speed issues with LangevinIntegrator by removing unnecessary constraint steps
#460
opened Feb 18, 2020 by
jchodera
Adding customized standard in determining the probability of acceptance for Hamiltonian REMD
#456
opened Dec 5, 2019 by
chemlove
More intuitive interface to serialize objects to dict
🙋 help wanted
🌠 enhancement
#448
opened Nov 8, 2019 by
andrrizzi
Add some way to configure which ContextCache multistate samplers use
#445
opened Oct 26, 2019 by
jchodera
Parallelize storage reading/writing
file-format-breaking
🌠 enhancement
#429
opened Jul 17, 2019 by
andrrizzi
Add support for alternative parallelization strategies
🌠 enhancement
#416
opened Apr 21, 2019 by
jchodera
Allow integrator.reset() even if integrator is not bound to a context
#415
opened Apr 14, 2019 by
jchodera
Reconsider switching to the L-BFGS minimizer as standard minimizer of the multi sampler states
#394
opened Jan 18, 2019 by
andrrizzi
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