Alternatives and similar repositories for openCOSMO-RS_conformer_pipeline

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

• TUHH-TVT / openCOSMO-RS_py
  ☆78Updated 3 months ago
• TUHH-TVT / openCOSMO-RS_cpp
  ☆17Updated 5 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆53Updated last month
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated 5 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆62Updated last month
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆30Updated 3 years ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆68Updated 3 months ago
• maserasgroup-repo / pyssian
  Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…
  ☆19Updated last month
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆52Updated last week
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆36Updated last month
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆22Updated 5 years ago
• selimsami / qforce
  ☆60Updated last month
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆33Updated 2 years ago
• usnistgov / COSMOSAC
  A Benchmark Implementation of COSMO-SAC
  ☆67Updated 2 months ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated 11 months ago
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆21Updated 5 months ago
• Isra3l / ligpargen
  ☆71Updated 8 months 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
• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆33Updated 2 years ago
• duartegroup / metallicious
  ☆17Updated 10 months ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆43Updated 2 weeks ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆43Updated last year
• MSM-RAD-X-VMD-Plugin / PACKMOL-GUI
  An Integrated VMD Graphical User Interface for Molecular Packing
  ☆24Updated 8 months ago
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆64Updated 2 years ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated 11 months ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆38Updated 2 years ago
• leelasd / OPLS-AAM
  Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files
  ☆14Updated 9 years ago