Alternatives and similar repositories for openCOSMO-RS_cpp

Users that are interested in openCOSMO-RS_cpp are comparing it to the libraries listed below

• TUHH-TVT / openCOSMO-RS_conformer_pipeline
  ☆30Updated 3 weeks ago
• TUHH-TVT / openCOSMO-RS_py
  ☆92Updated 2 months ago
• usnistgov / COSMOSAC
  A Benchmark Implementation of COSMO-SAC
  ☆72Updated 6 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆23Updated 2 weeks ago
• lvpp / pysac
  Pairwise interaction segment activity coefficients, reference implementation in Python
  ☆18Updated last year
• paduagroup / clandpol
  Polarisable force field for ionic liquids
  ☆16Updated this week
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• grimme-lab / CPCM-X
  Extended conductor-like polarizable continuum solvation model
  ☆21Updated 9 months ago
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆22Updated 3 years ago
• HMakkiMD / PolySMart
  Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package
  ☆23Updated 3 weeks ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆56Updated this week
• mssm-labmmol / pypolybuilder
  ☆28Updated 3 years ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆45Updated 2 weeks ago
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆49Updated 2 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆35Updated 7 years ago
• grimme-lab / QCxMS2
  Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration
  ☆21Updated 3 months ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated last year
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• grimme-lab / CENSO
  CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
  ☆31Updated this week
• paduagroup / tutorial-lmp
  Running a molecular simulation with the polarizable force field in LAMMPS
  ☆20Updated 2 years ago
• masrul / GenTopo
  Gromacs topology template generator
  ☆15Updated 4 years ago
• leelasd / OPLS-AAM
  Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files
  ☆15Updated 10 years ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 3 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆55Updated 2 weeks ago
• atomistic-machine-learning / field_schnet
  ☆21Updated 3 years ago
• OMaraLab / polyconstruct
  A Python library for constructing polymer topologies and coordinates
  ☆17Updated 3 months ago
• MSM-RAD-X-VMD-Plugin / PACKMOL-GUI
  An Integrated VMD Graphical User Interface for Molecular Packing
  ☆27Updated 11 months ago