OpenMM

OpenMM: A high performance toolkit for molecular simulation

[OpenMM @openmm_toolkit]

OpenMM has moved to BlueSky! Follow us there:
https://t.co/FrkIrEmItJ

[OpenMM @openmm_toolkit]

@TheBoinc Soon!

[OpenMM @openmm_toolkit]

The OpenMM 8.2 release candidate is out!

You can install it with:

mamba install -c conda-forge/label/openmm_rc -c conda-forge openmm

Please test to make sure that everything works for your applications:
https://t.co/bnCJj661nz

OpenMM 8.2 release notes:
https://t.co/eyvIaniRZE

[WolberLab @WolberLab]

We are excited to share the update that our project OpenMMDL has been accepted as MDAKit, now available at MDAnalysis https://t.co/0QwMFjpIoW and via conda forge https://t.co/XdBSFBq1SR
@openmm_toolkit
@VTalagayev
@YuChen_istry
@Habacef
@jchodera
@orbeckst

[pen(Taka) @iwatobipen]

Nice benchmark data of OpenMM with GPU!
https://t.co/ed2FYB6Iku

[OpenMM @openmm_toolkit]

We're hiring an OpenMM software scientist to join our team to work on community driven software projects! The position is hybrid- and remote-eligible.
https://t.co/sMoJdntKpg

Please RT and help spread the word!

[OpenMM @openmm_toolkit]

We're hiring an OpenMM software scientist to join our team to work on community driven software projects! The position is hybrid- and remote-eligible.
https://t.co/sMoJdntKpg

Please RT and help spread the word!

[Corin Wagen @CorinWagen]

New blog post - how to run MD simulations of organic molecules using OpenMM. This seems simple, but I've tried and failed to figure out how to do this a decent number of times over the past five years!

https://t.co/okMhBg93ui

[The Journal of Physical Chemistry @JPhysChem]

Unbiased dynamics from biased MD simulations: the implementation of Girsanov reweighting in OpenMM via openmmtools for on-the-fly calculation of reweighting factors and the implementation in Deeptime for reweighted Markov state models. @BettinaGKeller
https://t.co/dA1jI0vZRg

[Folding@home @foldingathome]

🚨🚨🚨NEW SOFTWARE RELEASE!🚨🚨🚨
Help advance biomedical research by downloading/installing our new client software from
https://t.co/andJ4PmwTl

This release has an improved UI and the option to control all the machines you have running Folding@home from a single webpage

[Finlay Clark @finlayclrk]

We've implemented all algorithms in the Python package A3FE (Automated Adaptive Absolute alchemical Free Energy calculator, https://t.co/rdFOVIGUKi), which is based on BioSimSpace and Sire from OpenBioSim, and uses OpenMM for MD. (5/6)

[OpenMM @openmm_toolkit]

OpenMM is thrilled to be funded through @cziscience EOSS6 via @wellcometrust to support a community-oriented developer position to better meet the rapidly growing needs of the biomolecular simulation community! 🎉

[biohub @biohub]

Open source tools are crucial for biomedical research. We're collaborating with @KavliFoundation + @Wellcometrust to support developers & maintainers of critical #OpenSource projects, promoting innovation & community engagement in the field. More ▶️ https://t.co/OgnrQIhvsI

[FungLabMeiosis @FungLabMeiosis]

another interesting simulation series by rotation student Ashley Lasko using @openmm_toolkit - in this case asking what happens differently if just one telomere is anchored on the nuclear envelope, instead of both of them?

[FungLabMeiosis @FungLabMeiosis]

Biophysics grad program flash talk today from rotation student Ashley Lasko, jointly mentored with @WallaceUcsf , showing her work modeling meiotic chromosome motion and pairing using
@openmm_toolkit Great work Ashley!

[OpenMM @openmm_toolkit]

In case you missed it, the SPICE 2.0 quantum chemical dataset is here!

[OpenMM @openmm_toolkit]

We're excited to announce SPICE 2.0, a new foundation QM dataset for building ML potentials for biomolecular simulation! 🚀

💊 13K new PubChem molecules
🌊 water clusters and solvated molecules
🤝 amino acid-ligand pairs
⚛️ more elements (B, Si)

https://t.co/naNUFXOiIA

[Surahit VC @surahit]

Happy to hear that there is an option from @openmsf! And also Schrodinger supporting academic licensing (finally!). We find @openmm_toolkit very useful because of its unparalleled flexibility. Their work is an incredible force in this field.

[Smbat Gevorgyan @smbat_gevorgyan]

GB99dms is an enhanced force field optimized for disordered proteins using differential molecular simulations. It improves structural accuracy and is now available for OpenMM. #moleculardynamics
https://t.co/V1CpRr6Gia

[Pablo Arantes - @pabloarantes.bsky.social @pablitoarantes]

Spotlight on our next two notebooks: Introducing MARTINI force field MD simulations for proteins with OpenMM engine (Hats off to @SouzaPauloCT, @jlmaccal, Valentina Corradi, D. Peter Tieleman). Oh, and you can convert those coarse trajectories with cg2all to atomistic.

[Girinath G. Pillai @giribio]

Explore the world of molecular mechanics with #OpenMM, a high-performance open-source toolkit for simulating biomolecular systems.

https://t.co/7xFf1UvZES

#MolecularMechanics #Simulations #MD #CompChem

[Pablo Arantes - @pabloarantes.bsky.social @pablitoarantes]

Using the power of @ambermdprog, @openmm_toolkit, @openforcefield, @CG_Martini, and the ever-powerful @GoogleColab, we've crafted 3 sparkling new cloud-computing workflows for MD simulations. Dive in right here: https://t.co/KpDazpY0WB.