Alternatives and similar repositories for hole2:

Users that are interested in hole2 are comparing it to the libraries listed below

• arose / simpletraj
  Simple library for reading trajectory coordinates
  ☆17Updated 8 years ago
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆51Updated 2 weeks ago
• Tsjerk / Insane
  INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
  ☆51Updated 9 months ago
• maccallumlab / martini_openmm
  ☆51Updated last year
• bowman-lab / enspara
  Modeling molecular ensembles with scalable data structures and parallel computing
  ☆34Updated last month
• kassonlab / gmxapi
  (outdated) fork of https://gitlab.com/gromacs/gromacs
  ☆53Updated last year
• bio-phys / MDBenchmark
  Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
  ☆77Updated 4 months ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated last week
• michellab / Sire
  Sire Molecular Simulations Framework
  ☆94Updated last year
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆74Updated 7 months ago
• dseeliger / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆58Updated 3 years ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆29Updated last year
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆57Updated 11 months ago
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆126Updated last month
• marrink-lab / MDVoxelSegmentation
  A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.
  ☆25Updated 6 months ago
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆50Updated last week
• jalemkul / gmx_tutorials_livecoms
  LiveCoMS GROMACS Tutorials Paper
  ☆111Updated 5 years ago
• Becksteinlab / propkatraj
  pKa estimates for proteins using an ensemble approach
  ☆27Updated 3 months ago
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆42Updated 3 years ago
• gph82 / mdciao
  mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data
  ☆30Updated last week
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆60Updated 2 years ago
• ExcitedStates / qfit-3.0
  qFit: Automated and unbiased multi-conformer models from X-ray and EM maps.
  ☆38Updated 3 weeks ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆64Updated last month
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆90Updated 2 months ago
• ADicksonLab / CSNAnalysis
  Tools for creating, analyzing and visualizing Conformation Space Networks
  ☆16Updated 2 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 6 years ago
• GrossfieldLab / loos
  LOOS: a lightweight object-oriented structure analysis library
  ☆122Updated 2 months ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆32Updated 2 weeks ago
• maccallumlab / meld
  Modeling with limited data
  ☆55Updated 2 months ago
• cgmartini / martinize.py
  Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.
  ☆32Updated 2 years ago