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 Open Force Field Science Roadmap 2020.
Important Dates / Timelines
Feature | Communicated timeline | Hard deadline |
|---|---|---|
Parsley 1.4 / Sage Release
|
| N / A |
Parsley Release
Outstanding Issues
Issue | Assignee | Status | Comment |
|---|---|---|---|
The Parsley 1.3.0 benchmark results have not been broadly shared | Pavan Behara and / or Jessica Maat (Deactivated) ? | IN PROGRESS | The benchmarks have been performed but not written up as e.g. a blog post. |
Sage Release
Planned Features
Feature | Team | Status | Comment |
|---|---|---|---|
READY | Mixture feasibility study complete and show’s improvement after benchmarking, both on mixture properties + solvation free energies. | ||
| DEFERRED | Initial exploratory fits have been performed but not clear that we have seen improvement. | |
Expanded QM data set | IN PROGRESS | We should include sulfonic and phosphonic acids and sulfoximine, sulfonimidamines: | |
Change the QM theory level | IN PROGRESS | Data should have been generated, but not acted on yet. Are we considering QM theories which are compatible with ANI? |
Benchmarking
Data Type | Team | Status | Comment |
|---|---|---|---|
Repeat Lim + Hahn QM Benchmark | UNASSIGNED | Should also include the Open set from Pharma partners? | |
Free Energy Benchmarks | UNASSIGNED | Simon Boothroyd will sync up with David Hahn The will likely be limited to MNSol, FreeSolv (make these relative solubilities?), and TYK2 with Perses. |
Outstanding Issues
Issue | Assignee | Status | Comment |
|---|---|---|---|
The cis / trans amide issue | IN PROGRESS | Previous work: (wip)A fix of cic-trans preference of amides(for v1.3.1) 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: |
Rosemary Planning
Bio-polymer Features
Planned
Feature | Team | Status | Comment |
|---|---|---|---|
Initial bio-polymer parameter refit - likely will be similar strategy to small molecule but with bio-polymer data / fragments. | Chapin | PROPOSED | Mostly blocked by infrastructure side of things. |
Proposed
Feature | Team | Status | Comment |
|---|---|---|---|
Cap QM bio-polymer fragments? | Chapin | PROPOSED |
Small Molecule Features
Under Investigation
Feature | Team | Status | Comment |
|---|---|---|---|
IN PROGRESS | |||
Virtual Sites | IN PROGRESS | Trevor Gokey is currently working on extending Potential collaboration with @Danny Cole? | |
Refit of Select Impropers | IN PROGRESS | An initial study on exploring the WBO dependency of the aniline improper is being explored. |
Proposed
Feature | Team | Status | Comment |
|---|---|---|---|
Re-evaluate whether WBO interpolated parameters are now feasible after other FF improvements. | |||
Fuzzy charges / polarisability? | |||
Reduced LJ Types? | PROPOSED |
Outstanding issues
Issue | Assignee | Status | Comment |
|---|---|---|---|
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: 2020-07-27-OpenFF-Benchmark-Ligands 2020-08-12-OpenFF-Protein-Fragments-version2 2020-09-16-OpenFF-Protein-Fragments-TorsionDrives 2020-10-27-OpenFF-Protein-Fragments-Unconstrained |
External Collaborations
Issue | External Driver | Status | Comment |
|---|---|---|---|
Explore different non-bonded functional forms | Being supported in our infrastructure using plugins: Consider rolling this into the toolkit instead? |