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.
  ☆64Updated 2 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated last month
• bio-phys / PyDHAMed
  Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations
  ☆20Updated 7 years ago
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆42Updated 3 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆66Updated 3 months ago
• choderalab / torsionfit
  Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
  ☆21Updated 3 years ago
• openmm / openmm-tensorflow
  OpenMM plugin to define forces with neural networks
  ☆32Updated 5 years ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated this week
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆53Updated 4 months ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆110Updated 3 weeks ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆45Updated 3 years ago
• GMPavanLab / Swarm-CG
  Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…
  ☆45Updated 9 months ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆59Updated 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…
  ☆53Updated last year
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆39Updated 9 months ago
• MobleyLab / blues
  Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
  ☆33Updated 3 weeks ago
• openmm / openmmexampleplugin
  An example of how to write a plugin for OpenMM
  ☆31Updated last year
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆114Updated 6 years ago
• markovmodel / adaptivemd
  A python framework to run adaptive Markov state model (MSM) simulation on HPC resources
  ☆18Updated last year
• delemottelab / demystifying
  ☆19Updated 4 years ago
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆34Updated last month
• bowman-lab / enspara
  Modeling molecular ensembles with scalable data structures and parallel computing
  ☆35Updated this week
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 3 years ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆116Updated 2 years ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated last month
• MDAnalysis / pmda
  Parallel algorithms for MDAnalysis
  ☆31Updated 10 months ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆98Updated 10 months ago
• owenvickery / cg2at
  Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)
  ☆31Updated 10 months ago
• Becksteinlab / MDPOW
  Calculation of water/solvent partition coefficients with Gromacs.
  ☆27Updated 7 months ago
• nglviewer / mdsrv
  MD trajectory server
  ☆34Updated last year