DJMOL Logo

installation:

  • Installation of DJMOL
    • Download
    • Installation of Binary
      • General Information:
      • Running DJMol v 2.1 in Windows 10 OS 64 bit
    • Compilation from the source code
      • General-Information
      • Compiling Main-Program <DJMolplatform>
      • Compiling Add-On Programs:
    • System Requirements

documentation:

  • DJMOL web documentation
    • Table of contents :: DJMOL web documentation
    • Chapter 1: Introduction
      • Computational Tools
      • Major Components of the Software
    • Chapter 2: DFTB+ Calculations
      • DFTB+ Script Writer
      • Executing DFTB+ Scripts
      • Force Components
      • Molecular Orbitals and Energy Levels
      • UV-Visible Spectrum Convolution
      • Partial Charges
      • Molecular-Vibrations
      • Real Time Molecular Dynamics
      • Potential Energy Surfaces (2D/1D)
    • Chapter 3: Modeling with Siesta
      • Siesta Script Writer
      • Siesta Add-On and Executing the Program
      • Basic analayzers
      • Wannier Orbitals and Band Diagrams
      • Molecular Vibrations
    • Chapter 4: OpenMD Simulations
    • Chapter 5: Python scripting with ASE
    • Chapter 6: Tools of DJMol
      • Analysing Point Group
      • Z-Matrix Editor
        • Changing Z-Mat Data
      • Remote Submission of Scripts
      • Version Control using GIT
      • Database File Retrieving
      • Miscellaneous Tools
    • Chapter 7: Architecture of the Program
      • Software Architecture
    • Chapter 8: Software Applications
      • Demonstration of DJMol
        • UV-Visible Spectrum of Silver Nanocluster using DFTB+
        • Frontier Orbitals of C 60 Calculated with Siesta
        • OpenMD MD simulation of Gold-nanoparticle
        • ASE simulation of an adatom diffusion
    • Appendices
      • Appendix-A
        • Python Scripting for DJMol Applications
          • How to use Python within the DJMol?
          • Basics of python scripting
          • Variable assignment and Operators
          • String, List, Methods etc.
          • List Manipulation Rules
          • List openrations
          • Methods for the Lists
          • Libraries
        • Basics of ASE scripting
      • Appendix-B
        • Installation of Python and NumPy
          • Python Installation
          • Python Modules Installations
          • NumPy Installation
      • Appendix-C
        • Windows Subsystem Linux in DJMol
          • Setting up the WSL
          • Setting up the Netbeans IDE
      • Appendix-D
        • Saved data
      • Appendix-E
        • Demonstration Videos
      • Appendix-F
        • Compiling/Installation of DJMol and its Add-Ons
          • General Information
          • Compiling Main Program, <DJMolplatform>
          • Installing Program, <DJMolplatform>
          • Compiling Add-On Programs
          • Setting Environment Variables for DJMol(Path, CLASSPATH)

DJMol Tutorials:

  • Video Tutorials :: DJMol
    • MD of Iso-octane fuel at 2500K
    • Radial Distribution Function from ASAP Calculation in the DJMol System
    • DJMol Win64 Installation from its ZIP distribution File
    • Building of DJMol with Netbeans 8.2 (Win64OS)
    • Terminal use in DJMol
    • Band diagram and DOS (density of state) plot of Aluminium FCC
    • Siesta’s Charge density and/or electronic wave functions: 3D cube files
    • Siesta’s Charge density and/or electronic wave functions: 2D Contours/Surfaces
    • Wannier AddOn in DJMol (with Siesta)
    • DFTB+ Input script Writer in DJMol
    • Z-Matrix Structure Editor of DJMol
    • Molecular Dynamics Analysis
    • DJMol Version Control
    • Phonon Density of States (DOS) of Aluminium Bulk: DJMol + ASE Python Scripting
    • DJmol/Netbeans : How to install ASE, Matplotlib with PIP
    • Adding Python Plugin in Netbeans or in DJMol
    • UV-visible spectrum in DJMol
    • Remote Submission using SSH tool in DJMol (64v)
    • Generating/Displaying Molecular Orbitals in DJMol
    • Demo on Partial Charges And File Conversions
    • Demo on Molecular Vibration of Water Molecule
    • Windows OpenMP settings | Executing Stand-alone DFTB+
    • Running a DFTB Calculation from DJMol
    • PES demo in DJMol (Linux)
    • DJMol Demo

Team:

  • Developers’ group members
DJMOL
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© Copyright 2021, Indo-Korea Science and Technology Center, Bengaluru INDIA | Written by GP Krishna mohan, Rahul Sunil, Kapil Gupta, and SC Lee

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