Alternatives and similar repositories for thermotools

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

• loriab / qcdb
  Databases and Interoperability in Quantum Chemistry
  ☆13Updated 7 years ago
• msmbuilder / mdentropy
  Analyze correlated motions in MD trajectories with only a few lines of Python.
  ☆32Updated 7 years ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated last week
• openforcefield / smarty
  Chemical perception tree automated exploration tool.
  ☆19Updated 7 years ago
• shirtsgroup / checkensemble
  This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …
  ☆14Updated 7 years ago
• markovmodel / pyemma_tutorials
  How to analyze molecular dynamics data with PyEMMA
  ☆80Updated 6 years ago
• datreant / MDSynthesis
  a logistics and persistence engine for the analysis of molecular dynamics trajectories
  ☆30Updated 5 years ago
• Becksteinlab / hop
  Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.
  ☆15Updated 7 years ago
• andersx / auto-ts
  Template-directed automatic generation of transition state structures.
  ☆11Updated 8 years ago
• openforcefield / open-forcefield-group
  For discussing and aggregating data for force field development
  ☆15Updated 9 years ago
• markovmodel / msmtools
  Tools for estimating and analyzing Markov state models
  ☆43Updated 3 years ago
• choderalab / torsionfit
  Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
  ☆21Updated 4 years ago
• MobleyLab / SolvationToolkit
  In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes
  ☆33Updated 5 years ago
• markovmodel / mdshare
  Get access to our MD data files.
  ☆29Updated last year
• markovmodel / adaptivemd
  A python framework to run adaptive Markov state model (MSM) simulation on HPC resources
  ☆18Updated 3 months ago
• bio-phys / MDBenchmark
  Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
  ☆80Updated last year
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated last month
• FATSLiM / fatslim
  Main code repository for FATSLiM
  ☆23Updated 3 years ago
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆34Updated 6 months ago
• MDAnalysis / pmda
  Parallel algorithms for MDAnalysis
  ☆31Updated last year
• MobleyLab / blues
  Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
  ☆34Updated last week
• openforcefield / openff-interchange
  A project (and object) for storing, manipulating, and converting molecular mechanics data.
  ☆80Updated last week
• nglviewer / mdsrv
  MD trajectory server
  ☆35Updated 2 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆68Updated last week
• dmorse / simpatico
  Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids
  ☆34Updated 3 years ago
• Becksteinlab / MDPOW
  Calculation of water/solvent partition coefficients with Gromacs.
  ☆28Updated last year
• choderalab / gibbs
  Gibbs sampling for expanded ensembles and replica exchange simulations
  ☆11Updated 11 years ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆25Updated 3 years ago
• markovmodel / variational
  Basis sets, estimators and solvers for the variational approach of conformation dynamics. NOTE: the code has been merged with PyEMMA and …
  ☆10Updated 8 years ago
• 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