OPS 1.2 has been released! Small improvements, including a function to facilitate path sampling equilibration, and many improvements to the documentation. Full release notes: github.com/openpathsampli…

After a @fivethirtyeight post about uncertainty in expert predictions re: COVID-19, I reanalyzed the data based on now-known error in those predictions. Not a serious estimate of death toll, but a warning of uncertainty on the high end. hyperblazer.net/2020/covid-19-…

How is the exponential growth rate of #COVID19 cases and deaths evolving in different countries? Improvements in Italy, mixed news for France, no improvement yet for the US. hyperblazer.net/2020/covid-19-…

Just in time for Christmas: OPS 1.4, with reactive flux (Bennett-Chandler) calculations and a new, faster storage subsystem. Who wouldn't want to find that wrapped up under the tree? Happy holidays! github.com/openpathsampli…

Happy New Year! Start it off with the new release (v0.2) of the OPS command line interface. The new command `md` runs until a trajectory matches the given ensemble; great for setting up sims. Also new: support for SimStore files. github.com/openpathsampli…

Didn’t have the chance to register to our seminar TODAY on High Throughput Computing with #Dask? Watch it live on YouTube from 15:00 CET at youtu.be/Tl8rO-baKuY More info at cecam.org/workshop-detai… Dask CECAM David Swenson

David Swenson E-CAM researcher at @ENSdeLyon will be presenting at the American Physical Society meeting this Wed 17th during a session dedicated to Rare Events Kinetics. His talk "Switching Channels in TPS: Rare events within rare events", will be live at 5:12 pm CDT meetings.aps.org/Meeting/MAR21/…

A new E-CAM publication is out: Transition Path Sampling as Markov Chain Monte Carlo of Trajectories: Recent Algorithms, Software, Applications, and Future Outlook onlinelibrary.wiley.com/doi/10.1002/ad… with David Swenson (ENS de Lyon) and Peter Bolhuis (UvA Amsterdam)

I like the fact that Twitter says, “hey, maybe you want to read that article before retweeting it?” But it’s kind of funny when I *wrote* the article.

Maybe I should have RT’d more of these newsletters. But I show up 3 times in this issue! Can you find all 3?

Sign up to learn about OPS and other software for rare events! There will also be an OPS tutorial on June 22; details in the MolSSI link.

As a follow-up to this month's MolSSI school on rare event methods & software, there will be an OPS tutorial session led by Jocelyne Vreede, David Swenson, and PG Bolhuis on 22 June at 15:00 GMT (11am EDT, 5pm CEST). Sign up by Sun 20 June to join! forms.gle/HCMAXk46NX31Uq…

OPS 1.5 has been released! This is a significant release with lots of improvements. Highlights are (1) "Spring shooting" algorithm; (2) "Hooks" to customize the simulation process, providing great flexibility. github.com/openpathsampli…

Check out part 1 of a 3-part tutorial about our new storage (SimStore) and our CLI. In this one, David Swenson tells you how to set up a simulation that uses SimStore. Parts 2 and 3 coming soon! youtube.com/watch?v=IAipZf…

In part 2 of our 3-part tutorial about our new storage system and our CLI, David Swenson shows you how to use the OPS command line interface to get from a single snapshot to running RETIS simulations. Check it out! youtube.com/watch?v=VGN-Nf…

Well, this is the most morbid test code I've ever written (#GitHub API integration test).

At #ACSChicago? Check out David Swenson talking about the latest on OPS in S404a at 4:40pm today! #ACSFall2022