Versions Compared

Old Version 12

changes.mady.by.user Karmen Condic-Jurkic

Saved on

compared with

New Version 13

changes.mady.by.user David Mobley

Saved on

Key

  • This line was added.
  • This line was removed.
  • Formatting was changed.

Objectives

Team

Prepare an improved FF before the in-person meeting in May based on the proposals below.

Project leader: David Mobley

  • Make a minor release in the next few weeks based on Hyesu’s new parameters + complete refit → Parsley 1.1.0. Target date (updated from Feb. 14)

  • Make another minor release in the next few weeks based on Victoria’s identified bad parameters → Parsley 1.2.0. Target date (??)

  • Decide which QM data to use (going back to our existing QM datasets and improving parameters instead of expanding coverage) Target date . Algorithm planned, see https://openforcefield.atlassian.net/l/c/wHiQgmWR

  • Sage (name ??): Do a full refit of latest Parsley but with new QM data. Target date (??)

  • Physical property feasibility study

  • Sage– another refit + release based on Hyesu’s new data and Simon’s PE work

  • Rosemary – WBO torsion included

  • Automated bechmarking – Some set of QM data + condensed phase properties

Team members: David Mobley Lee-Ping Wang John Chodera Michael Shirts Michael Gilson Owen Madin Simon Boothroyd Hyesu Jang Jeffrey Wagner Christopher BaylyJessica Maat (Deactivated)

...