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Info

This scientific roadmap includes the next two planned force field releases and a list of scientific studies which need to be performed in 2020. Each study has a priority assigned to it. This roadmap will be continuously updated.

Force Fields

Upcoming force field versions:

Version

Codename

Features

Expected release date

Comment / Blocker

openff-1.2.0

Parsley

  • Redesigned QM dataset for parameterization with better/broader coverage

  • Parameter fixes

Expected: May 2020

Released: Jun 3, 2020

openff-1.3.0

Parsley

  • Improvements to priors by element, etc., allowing for more accurate fitting

  • Filtering of molecules used in fitting certain torsions (esp. for amides) to improve parameter quality (came up in the progress of fixing a problem elsewhere)

  • Discussed in this release call: 2020-09-17 FF Release Meeting notes

When ready. September-December 2020.

openff-2.0.0

Sage

  • LJ refit (based on the ongoing feasibility study)

  • Limited WBO torsion interpolation for systems for which data already exists (more torsional data needed for a wide range application)

Exepected: Release date to be set by November 2020 and will have three month lead time. Likely release between December 2020 and Feb. 2021.

  • How fast can we do WBO interpolations (Pavan)

  • Simon Boothroyd needs to get in touch with David Hahn and folks from the Chodera lab to discuss some free energy benchmarking after LJ fitting

  • Late 2020/early 2021 still feasible

Scientific studies

The list of scientific studies which need to be performed in 2020, which will be updated every 3 months, as suggested in the science project management workflow. Each study should be linked to its Confluence page with more information about study design, execution and results. The study design should be submitted before study is about to begin.

Estimate start dates and end dates when possible before study has started. Record the real start and end dates for each study below the estimated dates.

Labels

Category

Labels

Priority

Status
colourRed
titlehigh
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Status
colourYellow
titleMEDIUM
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Status
colourGreen
titleLOW

Effort

Status
colourRed
titlehigh
|
Status
colourYellow
titleMEDIUM
|
Status
colourGreen
titleLOW

Status

Status
titleNot started
|
Status
colourYellow
titleIn Progress
|
Status
colourBlue
titlePROTOTYPE
|
Status
colourGreen
titleCompleted
|
Status
colourRed
titleBLOCKED
|

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