Science Updates
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
Torsion Meeting Summary (Jul 9, 2019)
Posted on 9 Jul 2019
by Karmen Condic-Jurkic and Jeffrey Wagner
Summary from torsion subgroup meeting on July 9, 2019
Property Estimator Meeting Summary (Jun 27, 2019)
Posted on 8 Jul 2019
by Karmen Condic-Jurkic, Owen Madin and Jeff Wagner
Summary from PropertyCalculator subgroup meeting on June 27, 2019
Towards New Fixed Charge Models
Posted on 5 Jul 2019
by Michael Schauperl
An update from the electrostatic subgroup on fixed charge models based on RESP fitting
Torsion Meeting Summary (Jun 25, 2019)
Posted on 25 Jun 2019
by Karmen Condic-Jurkic and Jeffrey Wagner
Summary from torsion subgroup meeting on June 25, 2019
Torsion Meeting Summary (May 28, 2019)
Posted on 28 May 2019
by Karmen Condic-Jurkic and Jeffrey Wagner
Summary from torsion subgroup meeting on May 28, 2019
Property Calculator Meeting Summary
Posted 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 Update
Posted 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
Torsion Meeting Summary (May 14, 2019)
Posted on 14 May 2019
by Karmen Condic-Jurkic and Jeffrey Wagner
Summary from torsion subgroup meeting on May 14, 2019
Previous Page
2 of 5
Next Page