OpenPathSampling @pathsampling

A Python package for path sampling simulations. openpathsampling.org Joined July 2017

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OpenPathSampling @pathsampling

a year ago

Oh, hi there! I guess we forgot Twitter/X existed. Folks might be interested to know about the OPS 1.6.1 release, fixing issues for Py 3.12. Also, don't miss the huge changelog of OPS 1.6.0. All available via pip or conda-forge! github.com/openpathsampli…

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OpenPathSampling @pathsampling

3 years ago

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

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OpenPathSampling @pathsampling

4 years ago

In part 2 of our 3-part tutorial about our new storage system and our CLI, @davidswenson 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…

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OpenMM @openmm_toolkit

4 years ago

OpenMM 7.6 is out! 🚀 Packages are available from @condaforge. ⚒️ Find the release notes here: 📘 github.com/openmm/openmm/…

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OpenPathSampling @pathsampling

4 years ago

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

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OpenPathSampling @pathsampling

4 years ago

We've released OPS 1.5.2, which adds support for the soon-to-arrive @openmm_toolkit version 7.6, as well as fixing a few small bugs. Details in release notes! github.com/openpathsampli…

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OpenPathSampling @pathsampling

4 years ago

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…

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MolSSI @MolSSI_NSF

4 years ago

With the MolSSI School on Open Source Software in Rare-Event Path Sampling Strategies now concluded, the organizers @ltchong and @DMZuckermanLab have created a wiki page with links to the recorded lectures and other materials. Enjoy! github.com/westpa/westpa/…

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OpenPathSampling @pathsampling

4 years ago

As a follow-up to this month's @MolSSI_NSF school on rare event methods & software, there will be an OPS tutorial session led by @jocelyne_vreede, @davidswenson, 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…

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OpenPathSampling @pathsampling

4 years ago

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.

MolSSI @MolSSI_NSF

4 years ago

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.

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Arjun Wadhawan @wadhawanarjun

4 years ago

4th first authored research article from my PhD work just got published in JCP (@AIP_Publishing) where we estimated the nucleation rate for CO2 hydrate formation using path sampling. aip.scitation.org/doi/pdf/10.106… #PhD #Science #Simulation #MD @pathsampling @UvA_Amsterdam @HimsUva

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E-CAM @ECAM2020

5 years ago

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_dev @cecamEvents @davidswenson

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CECAM @cecamEvents

5 years ago

Don't miss the first installment of our #MixedGen series to promote early researchers' interactions on Jan 28th, from 15:00 to 19:00 CET! Register and discover the full program, with an opening talk by @ChDellago, on: cecam.org/mixedgen

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E-CAM @ECAM2020

5 years ago

High-throughput computing is a flexible approach to parallelisation. Our workshop "High Throughput Computing with Dask" will happen as a series of online tutorials which will help you use task-based computing with @dask. 1st event happens on the 21st Jan 👉cecam.org/workshop-detai…

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OpenPathSampling @pathsampling

5 years ago

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…

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PLUMED @plumed_org

5 years ago

#PLUMED 2.7.0 has been just released! This is a brand new release with many improvements

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OpenPathSampling @pathsampling

5 years ago

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…

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OpenMM @openmm_toolkit

5 years ago

OpenMM is coming to @condaforge at long last, complete with automatic CUDA support if you have an @nvidia GPU! Check out the OpenMM 7.5 release candidate and instructions on how to get it from the conda-forge channel: simtk.org/plugins/phpBB/…