Differentiable molecular simulation of proteins with a coarse-grained potential
☆56Apr 3, 2025Updated last year
Alternatives and similar repositories for cgdms
Users that are interested in cgdms are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆27Sep 19, 2025Updated 7 months ago
- ☆10Mar 31, 2023Updated 3 years ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆270Apr 16, 2026Updated 2 weeks ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆192Apr 7, 2026Updated 3 weeks ago
- ☆13Oct 3, 2017Updated 8 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Differentiable, Hardware Accelerated, Molecular Dynamics☆1,409Updated this week
- Pytorch differentiable molecular dynamics☆186Sep 5, 2022Updated 3 years ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Dec 16, 2022Updated 3 years ago
- Benchmark and reference set for conformational energies in peptides☆12Oct 10, 2018Updated 7 years ago
- Useful Collective Variables for OpenMM☆18May 9, 2024Updated last year
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆37Feb 29, 2024Updated 2 years ago
- Modeling with limited data☆64Dec 15, 2025Updated 4 months ago
- Denoising diffusion probabilistic models for replica exchange☆25Feb 19, 2022Updated 4 years ago
- Differentiate all the things!☆169Jan 9, 2026Updated 3 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- CME250Q: Introduction to quantum computing and quantum algorithms☆15Nov 5, 2019Updated 6 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Feb 4, 2022Updated 4 years ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆13Feb 4, 2024Updated 2 years ago
- View proteins and trajectories in the terminal☆118Aug 8, 2020Updated 5 years ago
- ☆35Jul 22, 2019Updated 6 years ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆700Apr 21, 2026Updated last week
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Sep 14, 2021Updated 4 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 2 months ago
- PyTorch library of layers acting on protein representations☆119Jun 30, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- trRosetta for protein design☆186May 15, 2021Updated 4 years ago
- learning coarse-grained force fields☆66Nov 30, 2021Updated 4 years ago
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated 2 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 10 months ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆16Oct 9, 2023Updated 2 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆91Jan 27, 2025Updated last year
- MDToolbox.jl: A Julia package for molecular dynamics trajectories analysis and modeling of biomolecules☆22Mar 21, 2025Updated last year
- pdbTool: An object-oriented Julia tool to parse PDB files and work with them☆16Jan 24, 2021Updated 5 years ago
- Fast protein structure searching or your money back☆118Apr 13, 2026Updated 2 weeks ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- An all-atom protein structure dataset for machine learning.☆364Mar 16, 2024Updated 2 years ago
- An efficient method for the conversion from internal to Cartesian coordinates that utilizes the platform-agnostic JAX Python library.☆21Jun 12, 2024Updated last year
- BioMetAll is a command line application to allow the identification of metal-binding sites in proteins from backbone preorganization.☆12May 10, 2024Updated last year
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆201Jul 6, 2023Updated 2 years ago
- ☆12Mar 21, 2021Updated 5 years ago
- Geometric super-resolution for molecular geometries☆42Jun 15, 2022Updated 3 years ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago