open force field

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Science Updates

Property Calculator Meeting Summary

Posted on 23 May 2019 by Owen Madin and Jeff Wagner

Today on the #propertycalculator call, we discussed working with NIST and their ThermoML property database to obtain a suitable dataset for parameterizing and benchmarking small molecules.

  • The Open Force Field Initiative is working with NIST in order to make a subset of ThermoML (and associated NIST uncertainties, which are essential for planned Bayesian analysis) publically available.
  • We defined preliminary SQL queries for the chemistries, conditions, and properties that OpenFF is interested in.
  • In the next few days, Simon Boothroyd and Owen Madin will look through a preliminary copy of this database and analyze which chemistries and properties will be useful.
  • Michael Shirts and Simon Boothroyd will head up communication with NIST personnel.