Author: @Simon Boothroyd
This roadmap aims to outline the key scientific goals planned for 2021. Only goals which have people assigned to OR which we have committed to but need people to work on them will be listed here. For a full scientific ‘wish-list’ see the https://openforcefield.atlassian.net/wiki/spaces/PS/pages/423854401/OpenFF+Science+Roadmap+2020.
Parsley 1.4 / Sage Release
Beta release by early May
Looking toward a fuller release candidate early June
N / A
The Parsley 1.3.0 benchmark results have not been broadly shared
@Pavan Behara and / or @Jessica Maat ?
The benchmarks have been performed but not written up as e.g. a blog post.
@Simon Boothroyd @Owen Madin
Mixture feasibility study complete and show’s improvement after benchmarking, both on mixture properties + solvation free energies.
@Jessica Maat @Pavan Behara @David Mobley
Initial exploratory fits have been performed but not clear that we have seen improvement.
Expanded QM data set
@David Mobley @Hyesu Jang @Simon Boothroyd
We should include sulfonic and phosphonic acids
and sulfoximine, sulfonimidamines:
Change the QM theory level
@Hyesu Jang @Lee-Ping Wang @Pavan Behara
Data should have been generated, but not acted on yet.
Are we considering QM theories which are compatible with ANI?
Repeat Lim + Hahn QM Benchmark
@Pavan Behara ?
Should also include the Open set from Pharma partners?
Free Energy Benchmarks
@Simon Boothroyd will sync up with @David Hahn
The will likely be limited to MNSol, FreeSolv (make these relative solubilities?), and TYK2 with Perses.
The cis / trans amide issue
@Simon Boothroyd @Hyesu Jang
Previous work: https://openforcefield.atlassian.net/wiki/spaces/~868974935/pages/826474497
Currently generating new TD data for a diverse amide like set which exercises the parameters @Hyesu Jang identified in previous work as potentially being problematic:
Initial bio-polymer parameter refit - likely will be similar strategy to small molecule but with bio-polymer data / fragments.
Mostly blocked by infrastructure side of things.
Cap QM bio-polymer fragments?
Refit BCC Parameters
@Simon Boothroyd @Trevor Gokey
@Trevor Gokey is currently working on extending openff-recharge to facilitate fitting these.
Potential collaboration with @Danny Cole?
Refit of Select Impropers
An initial study on exploring the WBO dependency of the aniline improper is being explored.
Re-evaluate whether WBO interpolated parameters are now feasible after other FF improvements.
Fuzzy charges / polarisability?
Reduced LJ Types?
@Michael Gilson @Willa Wang @Tobias Huefner
The rationale and methodology for selecting the bio-polymer data sets is currently undocumented.
@Michael Shirts will follow up with Dave to get an explanation of the rationale and methodology for why these sets where chosen + how.
These are the selected data sets:2020-07-06-OpenFF-Protein-Fragments-Initial
Explore different non-bonded functional forms
Being supported in our infrastructure using plugins: Consider rolling this into the toolkit instead?