Last session of the @MolSSI_NSF workshop #MDSI2019 chaired by @davidlmobley on "Reproducibility calculations of properties". 
@MolSSI_NSF @davidlmobley DM shares the outcome of the last @samplchallenges (doi.org/10.1101/795005), which is not the one expected (reproducible crisis?!)! How do we get to the same answers across codes? Go towards method submission no predictions & that we have to test whether equivalent methods agree
@MolSSI_NSF @davidlmobley @samplchallenges Next @Michael_Shirts about "Interoperability in property prediction": lesson from SAMPL5 challenge file conversion (doi.org/10.1007/s10822…), e.g. dielectric constant differences explain 2/3 of electrostatic differences; We need @livecomsj article on property calculations!
@MolSSI_NSF @davidlmobley @samplchallenges @Michael_Shirts @livecomsj Levi Naden on "Interoperable Methods through Interoperable MM Components" shows how MolSSI tackles interoperability w/ strong focus on working through "Interoperable MM Components API" (working for QC)! Thereby user is abstracted & uses different methods in easy/containerized way
@MolSSI_NSF @davidlmobley @samplchallenges @Michael_Shirts @livecomsj @julienmich80 on "Reproducible free energy calculations with @biosimspace". How are ΔΔG-hyd calculations across packages (doi.org/10.1021/acs.jc…)? To speed up this comparison @biosimspace wraps around all steps along the process of generation, running& analysis (@ProjectJupyter)
@MolSSI_NSF @davidlmobley @samplchallenges @Michael_Shirts @livecomsj @julienmich80 @biosimspace @ProjectJupyter @ltchong presents "A highly scalable toolkit for weighted ensemble simulations" (westpa.github.io/westpa), great method to investigate rare events on all kinds of scales (livecomsjournal.org/article/10607-…)! She also highlights challenges & future perspectives.
@MolSSI_NSF @davidlmobley @samplchallenges @Michael_Shirts @livecomsj @julienmich80 @biosimspace @ProjectJupyter @ltchong Next @BonomiMax showing work of "the virus" @plumed_org (wishing for more interoperability w/ MD packages!) collected in @PlumedN (plumed-nest.org, doi.org/10.1038/s41592…) & what it is & what not! Awesome template for more general repositories!!!
Great last discussion w/ many plans for @livecomsj articles-more soon! Gigantic thanks to @karmecon, keeping us focused on goals! Many thanks to @karmecon @jchodera @jppiquem @davidlmobley @eriklindahl @Matth_Chavent & @MolSSI_NSF -I'm very grateful I was allowed to join & chair!
