The DJMol is an open source, object-oriented modeling platform specially designed for Computational Materials Science and computational chemistry. The DJMol project evolved under the leadership of Dr.Krishna Mohan GP, Senior Scientific Consultant at the Cycloides Research & Innovation Lab(C-RIL).This open source project is in conjunction with DFTB and LGPL code which is developed by the Bremen Center for Computational Materials Science (BCCMS), Germany. DFTB+ program is a Highly successful, Fast, Valence-shell electronic structure code for Atomistic Simulation, based on Density-Functional Tight-Binding theory (alias approximate density functional theory). Currently, more than 2000 international research groups use this program. The DFTB+ is included in many of the popular but commercial molecular modeling packages (Gaussian16, Materials Studio, AMBER, ADF, etc.)

The DJMol program provides a PC modeling environment for performing many standard modeling tasks, and can optionally linked with popular computational modules such as Atomic Simulation Environment (ASE) modules. This permit user to employ DFTB+ more effectively with advanced algorithms. For example, using DJMol user can perform/analyze:

  • Molecular dynamics/ Trajectories
  • Generate Molecular Orbitals/ (local) density of states
  • View Phonon/IR modes, intensities
  • Transition State Search/ Reaction Path
  • Vibrational Modes
  • Symmetry of Structure

DJMol enables a researcher/student to easily and effectively perform PC-based large-scale Atomistic Simulations of materials, ranging from bio-molecules to nanomaterials. Currently, DJMol is being developed for Windows platform (later it will be supported for Linux). Windows version of DFTB+ (version 17.1) is available from our Download area. Since it is an open-source code, the DJMol platform can also be easily altered for other computational methods.

Windows version of DFTB+ (version 17.1) is available

(it can also be used as a stand-alone program or with DJMol).

To Download the zip file, click here: Download   


For more information on dftb+ please see