OpenPathSampling (@pathsampling) profile picture

OpenPathSampling

@pathsampling

A Python package for path sampling simulations.

openpathsampling.org
Joined July 2017
  • Tweets39
  • Following14
  • Followers253
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OpenMM (@openmm_toolkit) profile picture
OpenMM@openmm_toolkit6 Sep 2021
OpenMM 7.6 is out! 🚀 Packages are available from @condaforge. ⚒️ Find the release notes here: 📘 github.com/openmm/openmm/rel…
Release OpenMM 7.6.0 · openmm/openmm

Release OpenMM 7.6.0 · openmm/openmm

Here are some of the more significant changes in this release. The name of the top level Python package has changed to remove "simtk". You can now simply import openmm instead of import s...

github.com
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MolSSI (@MolSSI_NSF) profile picture
MolSSI@MolSSI_NSF17 Jun 2021
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/wik…
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Arjun Wadhawan (@wadhawanarjun) profile picture
Arjun Wadhawan@wadhawanarjun26 Apr 2021
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… #PhD #Science #Simulation #MD @pathsampling @UvA_Amsterdam @HimsUva
Image from Arjun Wadhawan (@wadhawanarjun)
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E-CAM@ECAM202021 Jan 2021
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-details/1… @dask_dev @cecamEvents @davidswenson
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CECAM (@cecamEvents) profile picture
CECAM@cecamEvents12 Jan 2021
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) profile picture
E-CAM@ECAM202015 Jan 2021
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-details/1…
Image from E-CAM (@ECAM2020)
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PLUMED (@plumed_org) profile picture
PLUMED@plumed_org23 Dec 2020
#PLUMED 2.7.0 has been just released! This is a brand new release with many improvements
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OpenMM (@openmm_toolkit) profile picture
OpenMM@openmm_toolkit4 Dec 2020
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/view…
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Arjun Wadhawan (@wadhawanarjun) profile picture
Arjun Wadhawan@wadhawanarjun9 Sep 2019
Paper Out! I used @pathsampling to study #nucleation of Methane Hydrates. Thanks to Peter Bolhuis for hiring & inspiring me. #PhD pnas.org/content/early/2019/…
Unbiased atomistic insight in the competing nucleation mechanisms of methane hydrates | PNAS

Unbiased atomistic insight in the competing nucleation mechanisms of methane hydrates | PNAS

Methane hydrates have important industrial and climate implications, yet their formation via homogeneous nucleation under natural, moderate conditi...

pnas.org
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E-CAM (@ECAM2020) profile picture
E-CAM@ECAM20205 Dec 2019
How DNA bases "roll over": Using path sampling to study the mechanism and kinetics of transient Hoogsteen base pair formation in DNA. New publication is out: academic.oup.com/nar/article… @pathsampling
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E-CAM@ECAM202018 Feb 2019
Two papers introducing OpenPathSampling @pathsampling, a software package to study rare events, recently published in #JCTC: e-cam2020.eu/two-papers-intr… A work sponsored by @ECAM2020 through @EU_H2020 funding
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E-CAM (@ECAM2020) profile picture
E-CAM@ECAM202015 Jan 2019
Check out our @ECAM2020 @cecamEvents Extended Software Development Workshop in Classical MD, 3-12 April 2019 in Lyon. MD software in the domains of: @pathsampling,@plumed_org,#MachineLearning and more. Are you interested? More info at: cecam.org/workshop-1802.html
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E-CAM@ECAM20203 Jul 2018
@ECAM2020 postdoc @davidswenson talks about parallelizing @pathsampling during @PASC_Conference #PASC18
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E-CAM (@ECAM2020) profile picture
E-CAM@ECAM202030 Oct 2017
Take a look at our new article about rare events, path sampling and the use of the @pathsampling package: e-cam2020.eu/rare-events-sto…
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