Alternatives and similar repositories for pycgtool

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

• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆71Updated 6 months ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated 2 months ago
• Marcello-Sega / pytim
  a python package for the interfacial analysis of molecular simulations
  ☆93Updated last month
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated 3 weeks ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆72Updated last month
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆103Updated last year
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆68Updated 2 months ago
• Isra3l / ligpargen
  ☆78Updated last year
• 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 last year
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆71Updated 3 weeks ago
• lab-cosmo / sketchmap
  Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
  ☆47Updated last year
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• leelasd / ligpargen
  A repository for tutorials and FAQ's about LigParGen
  ☆24Updated 7 years ago
• aa840 / ModSeminario_Py
  Python version of the modified Seminario method code
  ☆16Updated 5 years ago
• openforcefield / openff-interchange
  A project (and object) for storing, manipulating, and converting molecular mechanics data.
  ☆85Updated this week
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆41Updated 3 years ago
• harmsm / md-analysis-tools
  scripts for analyzing molecular dynamics trajectories using VMD
  ☆39Updated 10 years ago
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆30Updated 4 years ago
• bio-phys / pydiffusion
  Analyse Rotational Diffusion Tensor from MD Simulations
  ☆22Updated last year
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆35Updated 2 years ago
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆40Updated last year
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆46Updated last year
• selimsami / qforce
  ☆61Updated 5 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆54Updated last year
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last month
• dmzuckerman / Sampling-Uncertainty
  Best Practices article intended for LiveCoMS
  ☆42Updated 6 years ago
• spiwokv / metadynminer
  Package for reading, analysis and visualization of metadynamics HILLS
  ☆38Updated 2 years ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 5 months ago
• TUHH-TVT / openCOSMO-RS_py
  ☆92Updated 2 months ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆115Updated last week