open force field

An open and collaborative approach to better force fields

News
Science Updates

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