Alternatives and similar repositories for orca-linux-deployment

Users that are interested in orca-linux-deployment are comparing it to the libraries listed below

• QChASM / Aaron
  AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…
  ☆16Updated 4 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• qcscine / swoose
  ☆14Updated 2 weeks ago
• calpolyccg / MDSAPT
  SAPT energy calculator built using MDAnalysis and Psi4
  ☆15Updated 5 months ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆18Updated 4 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
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated 2 years ago
• felixplasser / qc_pymol
  Scripts for using pymol together with quantum chemistry programs
  ☆18Updated last year
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• DanielEss-lab / Mason
  Automated Transition States Builder
  ☆11Updated 2 years ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 3 years 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 2 weeks ago
• aoterodelaroza / nciplot
  Non-covalent index plots in molecular systems.
  ☆20Updated 8 years ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 2 months ago
• BioSIM-Research-Group / vmdStore
  The App Store for VMD extensions.
  ☆13Updated 2 years ago
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆29Updated last year
• grimme-lab / CPCM-X
  Extended conductor-like polarizable continuum solvation model
  ☆21Updated 7 months ago
• qcscine / puffin
  ☆12Updated 2 weeks ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆19Updated 6 months ago
• RobinShannon / ChemDyME
  Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…
  ☆16Updated 4 years ago
• mcsorkun / Conformer-Search
  A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.
  ☆12Updated 5 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• insilichem / garleek
  QM/MM interfacing in Python
  ☆10Updated 6 years ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated last month
• grimme-lab / xtb_docs
  ☆36Updated last week
• patonlab / Kinisot
  Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
  ☆22Updated last year
• TheoChem-VU / PyFrag
  ☆21Updated 2 weeks ago
• grimme-lab / xtbiff
  General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations
  ☆11Updated 3 years ago
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆29Updated 9 months ago