WELCOME TO DJMOL MODELING PLATFORM

DJMol is an open source (GPL v3), free, Object-oriented Modeling Platform specially designed for Computational Materials Science and Computational Chemistry. At present it is integrated with DFTB+ (default modeling engine), along with Siesta, OpenMD, and ASE Python interpreter. At present, it is available for windows 64-bit OS and soon it will be updated for Linux 64-bit OS, with more additions like, NWChem, Huckel Calculators, Reaction rate modules.

Some of the Tasks* that DJMol can Perform/Analyze/Calculate is:

  • DFTB+ or Siesta Molecular/Nano system calculations.

  • Visualization of Orbitals, Partial Charges, / (projected-) Density of states, Band structures

  • Viewing Phonon/IR modes, Intensities (including velocity auto-correlation via Fast Fourier Transform),

  • UV-Vis Spectra (i.e. Time Dependent DFTB)

  • Python scripting with ASE (Transition State Search/ Reaction Path)

  • Vibrational Modes

  • Molecular dynamics/Trajectories

  • Symmetry of Structure, 2D, 1D Potential energy surfaces

  • Generate Nano-/Molecular Structures, and its Conversions

  • Cloud based remote computing (SSH) etc.

The DJMol project evolved under the leadership of Dr.Krishna Mohan G. P., (Asst. Prof. of Chemistry, Department of Science and Humanities, Mar Baselios College of Science and Technology (MBCET), Trivandrum, Kerala, India: 695015, Rahul Sunil (BTech in Computer Science, MBCET), Dr. Kapil Gupta and Dr. Seung C Lee (Indo-Korea Science and Technology Center, Bengaluru, Karnataka, India: 560064). The program is developed by IKST, Bengaluru, India.

Documentation

DJMol’s web manual is available here. PDF manual is also available.

Download and Installation

To download the source code or the binary and for a guide to installation, click here.

Mailing List

We strongly encourage DJMol users to join its users forum. Please click here to join the Forum.

License

The Program is distributed under GPL-v3 (or later). For a detailed review on this license visit GNU Project

Contact

Mail the developer-in-charge Dr. GP Krishna Mohan at krishna.mohan@mbcet.ac.in ; krishnamohan.gp@gmail.com

or

the PI Dr. Seung-Cheol Lee at seungcheol.lee@ikst.res.in

for further queries on the program.