Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset

Overview of attention for article published in Journal of Computer-Aided Molecular Design, October 2016

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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…

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