OpenMM
@openmm_toolkit
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OpenMM: A high performance toolkit for molecular simulation https://t.co/q9nYueNPsC
Joined May 2020
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:. OpenMM 8.2 release notes:.
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RT @WolberLab: We are excited to share the update that our project OpenMMDL has been accepted as MDAKit, now available at MDAnalysis https:….
github.com
Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes - wolberlab/OpenMMDL
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RT @openmm_toolkit: We're hiring an OpenMM software scientist to join our team to work on community driven software projects! The position….
careersearch.stanford.edu
The OpenMM project is looking for a new software developer to join our team to work on community driven software projects. OpenMM is a widely used...
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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. Please RT and help spread the word!.
careersearch.stanford.edu
The OpenMM project is looking for a new software developer to join our team to work on community driven software projects. OpenMM is a widely used...
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RT @CorinWagen: New blog post - how to run MD simulations of organic molecules using OpenMM. This seems simple, but I've tried and failed t….
corinwagen.github.io
Wading through the quagmire of biological packages as an organic chemist.
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RT @JPhysChem: Unbiased dynamics from biased MD simulations: the implementation of Girsanov reweighting in OpenMM via openmmtools for on-th….
pubs.acs.org
Classical molecular dynamics (MD) simulations provide invaluable insights into complex molecular systems but face limitations in capturing phenomena occurring on time scales beyond their reach. To...
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RT @foldingathome: 🚨🚨🚨NEW SOFTWARE RELEASE!🚨🚨🚨.Help advance biomedical research by downloading/installing our new client software from.http….
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RT @finlayclrk: We've implemented all algorithms in the Python package A3FE (Automated Adaptive Absolute alchemical Free Energy calculator,….
github.com
Automated Adaptive Absolute alchemical Free Energy calculator - GitHub - michellab/a3fe: Automated Adaptive Absolute alchemical Free Energy calculator
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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! 🎉.
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 ▶️
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RT @FungLabMeiosis: another interesting simulation series by rotation student Ashley Lasko using @openmm_toolkit - in this case asking what….
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RT @FungLabMeiosis: Biophysics grad program flash talk today from rotation student Ashley Lasko, jointly mentored with @WallaceUcsf , show….
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In case you missed it, the SPICE 2.0 quantum chemical dataset is here!.
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).
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RT @smbat_gevorgyan: GB99dms is an enhanced force field optimized for disordered proteins using differential molecular simulations. It impr….
biorxiv.org
Implicit solvent force fields are computationally efficient but can be unsuitable for running molecular dynamics on disordered proteins. Here I improve the a99SB- disp force field and the GBNeck2...
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RT @pablitoarantes: Spotlight on our next two notebooks: Introducing MARTINI force field MD simulations for proteins with OpenMM engine (Ha….
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RT @pablitoarantes: Using the power of @ambermdprog, @openmm_toolkit, @openforcefield, @CG_Martini, and the ever-powerful @GoogleColab, we'….
github.com
Cloud-based molecular simulations for everyone. Contribute to pablo-arantes/making-it-rain development by creating an account on GitHub.
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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).
github.com
This is a major update that roughly doubles the total amount of data. It particularly focuses on increasing the amount of chemical diversity and improving sampling of nonbonded interactions. It c...
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