RT @Michael_Shirts: @jpotoff So, it's not trivial. We tried to match a bunch of single energy snapshots for SAMPL5, and had to overcome a b…
@jpotoff So, it's not trivial. We tried to match a bunch of single energy snapshots for SAMPL5, and had to overcome a bunch of issues, including things like different values of the vacuum permittivity in different programs: https://t.co/o1eVPLl68P
@matteoferla So many fun quirks :) We found a similar effect when comparing MD engines (see Fig 3.) https://t.co/663INsJIHQ
RT @j0kaso: @MolSSI_NSF @davidlmobley @samplchallenges Next @Michael_Shirts about "Interoperability in property prediction": lesson from SA…
@MolSSI_NSF @davidlmobley @samplchallenges Next @Michael_Shirts about "Interoperability in property prediction": lesson from SAMPL5 challenge file conversion (https://t.co/qBHOBMzxOc), e.g. dielectric constant differences explain 2/3 of electrostatic diffe
Lessons learned from comparing molecular dynamics engines on the ... published as: https://t.co/QiQFSbu8R8 @springerpub #biorxiv