Alternatives and similar repositories for torchmd-protein-thermodynamics

Users that are interested in torchmd-protein-thermodynamics are comparing it to the libraries listed below

• wwang2 / CoarseGrainingVAE
  Geometric super-resolution for molecular geometries
  ☆41Updated 3 years ago
• tiwarylab / af2rave
  Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2
  ☆49Updated this week
• tiwarylab / alphafold2rave
  ☆68Updated last year
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆20Updated last year
• KULL-Centre / CALVADOS
  ☆66Updated last month
• Ferg-Lab / DiAMoNDBack
  DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces
  ☆19Updated 2 months ago
• learningmatter-mit / GenZProt
  ☆27Updated last year
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆63Updated 3 months ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆66Updated 4 months ago
• maccallumlab / martini_openmm
  ☆54Updated 2 years ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆59Updated 2 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆46Updated 3 years ago
• cch1999 / posecheck
  Pose checks for 3D Structure-based Drug Design methods
  ☆84Updated 8 months ago
• OpenBioSim / biosimspace
  An interoperable Python framework for biomolecular simulation.
  ☆118Updated this week
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆85Updated last year
• shuyana / DiffusionProteinLigand
  ☆78Updated last year
• biotite-dev / hydride
  Adding hydrogens to molecular models
  ☆45Updated 8 months ago
• log-md / logmd
  ☆61Updated 2 months ago
• LPDI-EPFL / DrugFlow
  Multi-domain Distribution Learning for De Novo Drug Design
  ☆97Updated 3 months ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆76Updated 2 months ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆187Updated 11 months ago
• openmm / openmm-setup
  An application for configuring and running simulations with OpenMM
  ☆71Updated 3 weeks ago
• noegroup / flowm
  Flow-matching for coarse graining of miniproteins.
  ☆18Updated 2 years ago
• huhlim / cg2all
  Convert coarse-grained protein structure to all-atom model
  ☆40Updated last month
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆114Updated last week
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆72Updated this week
• xuhuihuang / GME_tutorials
  Tutorials for non-Markovian dynamic models (qMSM and IGME) to study protein dynamics.
  ☆23Updated 11 months ago
• paulrobustelli / Force-Fields
  Force Fields
  ☆64Updated 5 months ago
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆105Updated last week
• olsson-group / ito
  ☆13Updated last year