DJMOL
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
»
Index
Index