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.
  ☆65Updated last month
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated 2 weeks ago
• bio-phys / PyDHAMed
  Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations
  ☆20Updated 7 years ago
• bio-phys / MDBenchmark
  Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
  ☆80Updated last year
• choderalab / ambermini
  A stripped-down set of just antechamber, sqm, and tleap.
  ☆33Updated 4 years ago
• choderalab / torsionfit
  Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
  ☆21Updated 4 years ago
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆117Updated 7 years ago
• dmzuckerman / Sampling-Uncertainty
  Best Practices article intended for LiveCoMS
  ☆42Updated 6 years ago
• openmm / openmm-tensorflow
  OpenMM plugin to define forces with neural networks
  ☆32Updated 6 years ago
• FATSLiM / fatslim
  Main code repository for FATSLiM
  ☆23Updated 3 years ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆139Updated last week
• GrossfieldLab / loos
  LOOS: a lightweight object-oriented structure analysis library
  ☆127Updated 2 months ago
• westpa / westpa
  WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
  ☆209Updated this week
• p-j-smith / lipyphilic
  A Python toolkit for the analyis of lipid membrane simulations
  ☆32Updated 2 months ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆65Updated last year
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆116Updated last month
• MobleyLab / blues
  Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
  ☆34Updated 2 months ago
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆40Updated 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…
  ☆55Updated last year
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆46Updated 4 years ago
• MDAnalysis / pmda
  Parallel algorithms for MDAnalysis
  ☆31Updated last year
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 3 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆73Updated this week
• delemottelab / demystifying
  ☆20Updated 5 years ago
• coarse-graining / cgnet
  learning coarse-grained force fields
  ☆65Updated 4 years ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆58Updated 2 weeks ago
• michellab / Sire
  Sire Molecular Simulations Framework
  ☆96Updated 2 years ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆81Updated 2 weeks ago
• Mishima-syk / psikit
  psi4+RDKit
  ☆104Updated 8 months ago
• Marcello-Sega / pytim
  a python package for the interfacial analysis of molecular simulations
  ☆94Updated last week