Alternatives and similar repositories for ligpargen

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

• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆66Updated last month
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆86Updated last year
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆70Updated last year
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆70Updated 5 months ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆114Updated last week
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆103Updated last year
• fgrunewald / Martini_PolyPly
  Tool for generating MARTINI Polymer itps and structures
  ☆16Updated 5 years ago
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆49Updated 4 years ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆126Updated 2 weeks ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆94Updated last week
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆63Updated 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
• degiacom / assemble
  a tool for creating Molecular Dynamics-ready models of polymeric systems
  ☆23Updated 6 years ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• grimme-lab / g-xtb
  Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
  ☆113Updated 3 months ago
• thomasunderwood / ClayFF
  A GROMACS implementation of the ClayFF force field
  ☆38Updated 2 years ago
• akohlmey / topotools
  VMD plugin for manipulating topology information
  ☆40Updated 5 months ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆34Updated 2 years ago
• invemichele / opes
  Rethinking Metadynamics: From Bias Potentials to Probability Distributions
  ☆13Updated 2 years ago
• bioexcel / gromacs-2022-cp2k-tutorial
  Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface
  ☆39Updated 4 years ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated 3 months ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆70Updated last week
• grimme-lab / xtb_docs
  ☆36Updated last week
• samuelymei / freeenergy
  ☆42Updated 2 months ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆114Updated 5 months ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆125Updated 3 years ago
• TUHH-TVT / openCOSMO-RS_py
  ☆89Updated 3 weeks ago
• icomse / 3rd_workshop_advanced_sampling
  Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling
  ☆42Updated 2 years ago
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆151Updated 2 months ago