datasets
Version 1.1.0 "Parsley" UpdatePosted on 3 Mar 2020
by Hyesu Jang
Details of Version 1.1.0 “Parsley”
Property Calculator Meeting Summary (October 17, 2019)Posted on 17 Oct 2019
by Jeff Wagner and Owen Madin
Summary from Property Calculator subgroup meeting on October 17, 2019
Release-1 update (Aug 15, 2019)Posted on 20 Aug 2019
by Karmen Condic-Jurkic
Details of the first force field optimization sprint and meeting notes from #release-1 call on Aug 15, 2019
Release-1 update (Jul 16, 2019)Posted on 16 Jul 2019
by Karmen Condic-Jurkic
Details of the first force field optimization sprint
Property Estimator Meeting Summary (Jul 11, 2019)Posted on 11 Jul 2019
by Karmen Condic-Jurkic, Owen Madin and Jeff Wagner
Summary from PropertyEstimator subgroup meeting on July 11, 2019
Property Calculator Meeting SummaryPosted on 23 May 2019
by Owen Madin and Jeff Wagner
Notes from 2019-05-23 meeting, focused on working with NIST and the ThermoML database
Torsion Datasets and Benchmarking UpdatePosted on 16 May 2019
by Karmen Condic-Jurkic & Lee-Ping Wang
Update on dataset selection and QM level of theory used for generating initial torsion profiles
Property Calculator Meeting Summary (May 02, 2019)Posted on 2 May 2019
by Karmen Condic-Jurkic, Owen Madin and Jeff Wagner
Summary from PropertyCalculator subgroup meeting on May 02, 2019
Property Calculator Meeting Summary (Jan 24, 2019)Posted on 24 Jan 2019
by Karmen Condic-Jurkic, Owen Madin and Jeff Wagner
Summary from PropertyCalculator subgroup meeting on Jan 24, 2019
Property Calculator Meeting Summary (Oct 11, 2018)Posted on 11 Oct 2018
by Karmen Condic-Jurkic, Owen Madin and Jeff Wagner
Summary from PropertyCalculator subgroup meeting on Oct 11, 2018