Alternatives and similar repositories for orca-linux-deployment:

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

• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆16Updated 3 years ago
• qcscine / swoose
  ☆14Updated 8 months ago
• QChASM / Aaron
  AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…
  ☆16Updated 4 years ago
• DanielEss-lab / Mason
  Automated Transition States Builder
  ☆11Updated last year
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 2 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆22Updated 4 years ago
• RagnarB83 / QMprogram-tools
  Various scripts for quantum chemistry (mainly ORCA)
  ☆14Updated 3 months ago
• duartegroup / metallicious
  ☆17Updated 6 months ago
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆29Updated last year
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆22Updated last month
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 2 years ago
• TheoChem-VU / PyFrag
  ☆20Updated this week
• CisnerosResearch / LICHEM
  This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …
  ☆14Updated 8 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 8 months ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆17Updated last month
• RobinShannon / ChemDyME
  Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…
  ☆16Updated 3 years ago
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated last year
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆31Updated 6 months ago
• ekwan / Jprogdyn
  Quasiclassical and classical dynamics with Gaussian
  ☆11Updated 4 years ago
• grimme-lab / xtbiff
  General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations
  ☆10Updated 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 last week
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 2 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 10 months ago
• lcmd-epfl / cell2mol
  ☆26Updated this week
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆33Updated 6 years ago
• rinikerlab / DASH-tree
  Partial Charge assignment for Molecular Dynamics
  ☆19Updated 2 months ago
• MSM-RAD-X-VMD-Plugin / PACKMOL-GUI
  An Integrated VMD Graphical User Interface for Molecular Packing
  ☆21Updated 4 months ago
• patonlab / FullMonte
  Automated Monte Carlo Conformational Searching with Python
  ☆17Updated 4 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• JelfsMaterialsGroup / stko
  A collection of molecular optimisers and property calculators for use with stk.
  ☆23Updated 2 months ago