Alternatives and similar repositories for alchemical-analysis

Users that are interested in alchemical-analysis are comparing it to the libraries listed below

• alchemistry / alchemlyb
  the simple alchemistry library
  ☆232Updated 2 weeks ago
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆139Updated 3 weeks ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆134Updated 3 years ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆119Updated last year
• tubiana / TTClust
  clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)
  ☆126Updated last year
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆70Updated 4 months ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆72Updated 8 months ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆169Updated 2 weeks ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆74Updated 3 weeks ago
• CCPBioSim / fesetup
  A tool for setting up free energy simulations.
  ☆36Updated 3 years ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆75Updated 2 years ago
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆152Updated 3 weeks ago
• Becksteinlab / GromacsWrapper
  GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
  ☆185Updated 5 months ago
• Isra3l / ligpargen
  ☆80Updated last year
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆176Updated 3 weeks ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆137Updated 3 weeks ago
• alanwilter / acpype
  OFFICIAL: AnteChamber PYthon Parser interfacE
  ☆245Updated 3 weeks ago
• marrink-lab / polyply_1.0
  Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
  ☆182Updated last month
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆47Updated 4 years ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆138Updated 3 months ago
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆48Updated 5 years ago
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆118Updated 7 years ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆116Updated last month
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆223Updated 3 weeks ago
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 3 years ago
• CCPBioSim / qmmm-workshop
  A repository containing the build steps for the ccpbiosim workshop on QM/MM
  ☆68Updated 2 weeks ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆216Updated last month
• Tsjerk / Insane
  INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
  ☆76Updated last year
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆67Updated 2 years ago
• infretis / infretis
  A python library for replica exchange transition interface sampling with infinite swaps
  ☆13Updated last week