Alternatives and similar repositories for pyemma_tutorials:

Users that are interested in pyemma_tutorials are comparing it to the libraries listed below

• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆62Updated 2 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated 2 months ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆66Updated 3 weeks ago
• markovmodel / adaptivemd
  A python framework to run adaptive Markov state model (MSM) simulation on HPC resources
  ☆18Updated 11 months ago
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆43Updated 3 years ago
• openmm / openmm-tensorflow
  OpenMM plugin to define forces with neural networks
  ☆32Updated 5 years ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆58Updated last year
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆52Updated 10 months ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆98Updated last week
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆113Updated 6 years ago
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆38Updated 6 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆38Updated 2 months ago
• bio-phys / MDBenchmark
  Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
  ☆78Updated 6 months ago
• Mishima-syk / psikit
  psi4+RDKit
  ☆99Updated 2 years ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated this week
• MDAnalysis / pmda
  Parallel algorithms for MDAnalysis
  ☆31Updated 7 months ago
• delemottelab / demystifying
  ☆19Updated 4 years ago
• samplchallenges / SAMPL7
  Challenge details, inputs, and results for the SAMPL7 series of challenges
  ☆46Updated 3 years ago
• MobleyLab / blues
  Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
  ☆33Updated 2 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆37Updated 11 months ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated last year
• markovmodel / mdshare
  Get access to our MD data files.
  ☆28Updated last year
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆51Updated 2 months ago
• selimsami / qforce
  ☆58Updated 4 months ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆69Updated last month
• weiHelloWorld / accelerated_sampling_with_autoencoder
  Accelerated sampling framework with autoencoder-based method
  ☆23Updated 5 years ago
• bio-phys / PyDHAMed
  Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations
  ☆20Updated 7 years ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆97Updated 8 months ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆66Updated last year
• choderalab / torsionfit
  Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
  ☆20Updated 3 years ago