Alternatives and similar repositories for EnergyDiagramDraw

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

• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆18Updated 4 years ago
• grimme-lab / CPCM-X
  Extended conductor-like polarizable continuum solvation model
  ☆21Updated 7 months ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• ipudu / useful-vmd-scripts
  Some useful VMD scrpits
  ☆10Updated 9 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
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆21Updated 4 months ago
• qcscine / swoose
  ☆14Updated 3 weeks ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• mssm-labmmol / pypolybuilder
  ☆28Updated 3 years ago
• samuelymei / freeenergy
  ☆41Updated last month
• atomistic-machine-learning / field_schnet
  ☆21Updated 3 years ago
• MSM-RAD-X-VMD-Plugin / PACKMOL-GUI
  An Integrated VMD Graphical User Interface for Molecular Packing
  ☆27Updated 10 months ago
• andysim / MPIDOpenMMPlugin
  OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.
  ☆10Updated 8 months ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated last year
• giorginolab / vmd_plumed
  Main code repository for the PLUMED-GUI plugin for VMD
  ☆17Updated 6 months ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated last month
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 2 years ago
• duartegroup / resources
  References, presentations and other resources
  ☆15Updated 2 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
  ☆43Updated 2 weeks ago
• DanielEss-lab / Mason
  Automated Transition States Builder
  ☆11Updated 2 years ago
• smparker / orient-molecule
  Python script for command-line manipulation of molecules
  ☆22Updated 2 years ago
• hsulab / accelerate-metadynamics
  Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials
  ☆15Updated 4 years ago
• dftd3 / tad-dftd3
  PyTorch Autodiff DFT-D3 Implementation.
  ☆20Updated this week
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 3 years ago
• leelasd / OPLS-AAM_for_Gromacs
  Gromacs Implementation of OPLS-AAM Force field
  ☆14Updated 7 years ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 3 months ago
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆22Updated 3 years ago
• z-gong / mstk
  Molecular simulation toolkit
  ☆18Updated last month
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year