Top Tweets for #OpenFF
@RebeccaAlford from Jansen described her experience with setting up calculations for systems with non-standard amino acids and how #OpenFF made it possible to move the project forward faster.
Next in line is Bill Swope from Genentech who described his experience using #OpenFF tools and it was really nice to hear his praise to the team at the end of his talk, they really deserve it!
@openforcefield's @davidlmobley, #JeffreyWagner and @lilyminium were next presenting the latest achievements and upcoming developments for #OpenFF.
The 2023 Open Force Field Initiative roadmap is here! We're excited to share our plans for the coming year. Stay tuned for updates on our progress and be sure to join the conversation on social media using the hashtags #OpenFF and #OpenForceField.
#OpenFF has updated their roadmap to include plans for 2023 and beyond! Check it out at https://t.co/99nofg8SpN
#compchem #openscience #opensource #openforcefield #cheminformatics #sciencecommunication #science #OpenFF
#OpenFF has updated their roadmap to include plans for 2023 and beyond! Check it out at https://t.co/99nofg8SpN
#compchem #openscience #opensource #openforcefield #cheminformatics #sciencecommunication #science #OpenFF
Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field #OpenFF #CompChem #cheminformatics #chemoinformatics #OpenAccess https://t.co/ZADsw4fFXK
Happy to see my first paper with @openforcefield picked as ACS editors' choice πππ
Check out our collaborative benchmark of force fields (#OpenFF, #OPLS #GAFF) against QM using open and proprietary datasets provided by industry partners
https://t.co/V2wN9rt4Y7
#BespokeFit is an #OpenFF package for automatically optimising torsion parameters for arbitrary small molecules.
https://t.co/w2LLrkdypK
#compchem
It hasn't been an easy journey - an endeavor involving as many people, institutions and ideas as #OpenFF probably can't be. What made the journey possible is the willingness to try new approaches, learn and adapt. Sounds simple, but it's just another case of easier said than done
Even though there is still a lot to do at all three levels, we all have to sometimes look back and recognize how far we've come.
For #OpenFF, from pure ideas, good intentions and chaos to products, processes and systems. From a duckling into a beautiful #opensource swan π¦’
But to me, this talk meant more than just a progress report -- it marked an inflection point in the project maturation of #OpenFF not just at the research and infrastructure level, but as an organization.
If you're dealing with largish #QM datasets, you might be interested in the latest #OpenFF blog post about #QC infrastructure and data management techniques used by @openforcefield team to handle training and benchmarking steps in their force field production pipeline.
Weβve got a new blog post out, from Pavan Behara, highlighting our QC dataset infrastructure and life cycle and how OpenFF interacts with quantum chemistry datasets. https://t.co/WCuavojPQX
#BespokeFit is ready for use! ππ
Development of #BespokeFit was led by @joshhorton93 from @ColeGroupNCL in collaboration with the #OpenFF team, in particular S. Boothroyd.
Read a release overview: https://t.co/AHUBet8gC9
Docs by @Yoshanuikabundi: https://t.co/ggbN0e4KIO
Have you been using @openforcefield in your work? Do you need to re-fit torsion parameters for accurate molecular dynamics?
In collaboration with @openforcefield, we are pleased to announce the official release of OpenFF-BespokeFit by @joshhorton93! π
π§΅
https://t.co/SsWc95MSf6
Check #OpenFF performance in this new publication on protein-ligand free energy calculations by @VytasGapsys et al.
TL;DR OpenFF is doing well π₯³ (but you should read the paper)
Pre-Exascale Computing of ProteinβLigand Binding #FreeEnergies with Open Source Software for #DrugDesign #cheminformatics
https://t.co/YZqgwqoyyq
@davidlmobley @gtresadern
#current_issue #JCIM #Letters
Some non-covid reading material for the weekend by @mwt_dev on #Interchange -- a new tool in the OpenFF stack to enable easier and broader use of #OpenFF force fields with non-#OpenMM simulation engines.
Read more here: https://t.co/7xNXIjxfzc
and here: https://t.co/hecTYLRBLK
Another month, another blog post! Read about surrogate-enabled #Bayesian sampling of force field parameters, in particular L-J parameters, in the fresh post by @owenmadin: https://t.co/nWbkNGhher
#compchem #forcefields #OpenFF
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