@mwt_dev

Senior RSE @openforcefield / @openmsf views my own

mattthompson.info/
Joined February 2020
  • Tweets149
  • Following219
  • Followers162
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Matt Thompson retweeted
Cole Group@ColeGroupNCL11 Oct 2023
If you were unable to join the @openforcefield workshop at the @ccpbiosim training week, you can find all the material with installation instructions here: github.com/openforcefield/cc… Enjoy! #compchem

GitHub - openforcefield/ccpbiosim-2023: Materials for 2023 workshop at CCPBioSim Training Week...

Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week - openforcefield/ccpbiosim-2023

github.com
Cole Group@ColeGroupNCL27 Sep 2023
We should be all set for the @openforcefield workshop at the @ccpbiosim training week with @mwt_dev🤞 See you in Leeds / zoom tomorrow if you're registered! 💻
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Matt Thompson retweeted
Cole Group@ColeGroupNCL20 Jun 2023
#shef2023 nice example of @openforcefield facilitating testing of new force field hypotheses. Lehner et al preprint is here: arxiv.org/abs/2305.15981

DASH: Dynamic Attention-Based Substructure Hierarchy for Partial...

We present a robust and computationally efficient approach for assigning partial charges of atoms in molecules. The method is based on a hierarchical tree constructed from attention values...

arxiv.org
Wendy Anne Warr@WendyAnneWarr20 Jun 2023
#shef2023 Lehrer. all of this is integ in OpenFF and code is in GitHub.
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We're hiring! We're seeking a person working at the interface of quantum chemistry and molecular mechanics, at the postdoc or staff scientist level. openforcefield.org/about/car… #compchem
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We are looking for a community manager to help us build efficient information flows for #opensource projects in molecular sciences, and herd cats in real and virtual spaces!🐱 Read the job description: omsf.io/about/careers/#commu… Apply here: forms.gle/wMUu6eU82vzpnJPx9 Please RT!
Open Molecular Software Foundation@openmsf11 Nov 2022
We are very pleased to say that OMSF also received a grant from @cziscience in this round to support our community building efforts in #opensource #compchem area. We will need a community manager to help us so stay tuned if you might be interested in this role! #openscience
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Matt Thompson retweeted
Hyphen Nate@Hyphen_Nate30 Nov 2022
Yeah, that's very normal. They say the best way to get into woodworking is: Step 1 - Learn to code Step 2 - Burn out Step 3 - Get into woodworking
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someone defended firing 88% of the staff in a message that said "it's just DevOps." Oh, you sweet summer child.
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We are very pleased to say that OMSF also received a grant from @cziscience in this round to support our community building efforts in #opensource #compchem area. We will need a community manager to help us so stay tuned if you might be interested in this role! #openscience
biohub
@biohub10 Nov 2022
Replying to @biohub
We’re announcing 40 new grants to some of the most widely-used scientific #OpenSource software tools that are essential to science chanzuckerberg.com/eoss/prop…

CZI – Essential Open Source Software for Science

CZI’s Essential Open Source Software for Science program supports software maintenance, growth, development, and community engagement for open source tools critical to science.

chanzuckerberg.com
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Matt Thompson retweeted
David Mobley@davidlmobley10 Nov 2022
New work, long awaited; happy to have been a part of this and we hope people find the tool broadly useful! #compchem
Cole Group@ColeGroupNCL9 Nov 2022
"Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale" now available #openaccess @JCIM_JCTC! Great job by @joshhorton93, and our first collaboration with @openforcefield! #compchem @ChemistryNCL @SciencesNCL #ukriflf pubs.acs.org/doi/10.1021/acs…

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale

Abstract. The development of accurate transferable force fields is key to realizing the full potential of atomistic modeling in the study of biological pro

pubs.acs.org
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For those who weren’t able to attend or are curious about the topic, here’s the Youtube video to the #openforcefield follow-up workshop offered by @mwt_dev entitled “Interchange Showcase”. Come check it out! #compchem youtu.be/YA3PpeFFcqk
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Matt Thompson retweeted
Werner Vogels
@Werner5 Sep 2022
Absolute brilliant answer by @kelseyhightower. I love the restaurant vs home cooking analogy.
Keith Townsend
@CTOAdvisor5 Sep 2022
What's the difference between an #Opensource conference such as #Kubecon and a vendor-centric conference such as #VMwareExplore? Take it from @kelseyhightower, who delivered the keynote at both. #CTOAdvisorStudio Full Interview: youtu.be/7JYhq-p0eY8
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BREAKING: What programming language should you learn in 2022? tiktok.com/t/ZTRywwABQ/
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Happy to announce the release of pymbar 4.0 to analyze free energy calculations! Check out the changes at pymbar.readthedocs.io/en/mas…, code tagged here: github.com/choderalab/pymbar… What have we added?
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Matt Thompson retweeted
Matthew Rocklin@mrocklin19 Jul 2022
A new post on the historical mission of #SciPy , our success, and some ideas from community members on what to focus on next. matthewrocklin.com/blog/work…
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Find @mwt_dev at #SciPy2022 if you want to talk about #forcefields, #interchange and #compchem research software.
Matt Thompson@mwt_dev11 Jul 2022
I'll be at #SciPy2022 Tuesday through Friday. Looking forward to seeing some people!
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Matt Thompson retweeted
Cole Group@ColeGroupNCL5 Jul 2022
Spent a very useful day at @cressetgroup with @joshhorton93 talking about #QUBEKit, @openforcefield BespokeFit, and all things force field related! Great to see uptake of @openforcefield and related methods in industry.
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We are super excited to host #OpenFold and support community-driven production of #opensource research software and #AI models for molecular systems! Ping us or @open_fold if you are interested in joining the Consortium contributing in any way, or visit openfold.io.
Mohammed AlQuraishi
@MoAlQuraishi28 Jun 2022
Building on last week’s announcement of OpenFold, an academic-industry consortium is being announced today within the non-profit @openmsf. The OpenFold Consortium openfold.io will develop open source ML-based molecular modeling tools in a community-driven fashion. 1/3

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I have now added support for importing full-blown MD topology & trajectory files, from the likes of GROMACS & CHARMM straight into #blender3d! Along with a few other UI & under-the-hood improvements, download v0.5.15 now! github.com/BradyAJohnston/Mo… #geometrynodes #3d
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Matt Thompson retweeted
Cole Group@ColeGroupNCL18 May 2022
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! 🎉 🧵 github.com/openforcefield/op…

GitHub - openforcefield/openff-bespokefit: Automated tools for the generation of bespoke SMIRNOFF...

Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules. - openforcefield/openff-bespokefit

github.com
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Ever wonder which tests takes the most time when using pytest + github action across all matrix elements and parametrize ? use pytest-json-report with carreau.github.io/pytest-jso…
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