DJMol

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, Physics and Biology.

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

· Molecular dynamics/ Trajectories

· Molecular Orbitals, Partial Charges, / (projected-) Density of states, Band structures

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

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

· Transition State Search/ Reaction Path

· Vibrational Modes, Reaction Rates

. Molecular Electronics

· Symmetry of Structure, 2D Potential energy surfaces

· Generate Nano-/Molecular Structures, and its Conversions

· Researcher's Open-Rack System: A new way of Cloud management system for scientific research

. Cloud Data-Base on Nano/Bio- structures etc.

The DJMol project evolved under the leadership of Dr.Krishna Mohan G. P., Ph.D. (Leiden), (Senior Scientific Consultant, Cycloides Research & Innovation Lab (C-RIL), Cycloides Technologies India Pvt. Ltd, Technopark (Yamuna, Special Economic Zone), Trivandrum, India: PIN 695581 / Asst. Prof. of Chemistry, Department of Science and Humanities, Mar Baselios College of Science and Technology (NAAC A Graded Engineering Institute), Nalanchira, Trivandrum, Kerala, India: PIN695015)).

This open source project is currently developed in conjunction with DFTB+ program which is an LGPL code developed by the Bremen Center for Computational Materials Science (BCCMS), University of Bremen, Germany. The DFTB+ program is a highly successful, fast, valence-shell electronic structure code for Atomistic Simulation, based on Density-Functional Tight-Binding theory (also known as, approximate density functional theory). Currently, more than 2000 international research groups use this program. Like DFT, the DFTB methodology is nowadays included in many of the popular but commercial molecular modeling packages (Gaussian16, Materials Studio, AMBER, ADF, etc.). In future, some of the free/LGPL codes for ab initio modeling will be added (e.g. SIESTA / OpenMD).

At present DJMol is developed for Windows platform and later it will be supported to Linux, too (See Demo page for a Linux version).

For more infos please contact me at:

• krishna.mohan@cycloides.com

Main References:

1. https://www.dftbplus.org (for latest dftb+ binaries (Linux), sources, updates etc)

2. https://www.dftb.org (to get SK data set)

3. https://wiki.fysik.dtu.dk/ase/about.html (a LGPL Python library for various atomic simulations)

4. http://www.bccms.uni-bremen.de/en/cms (BCCMS' Computational Materials Science Group, which includes Prof. Frauenheims group)

5. For a list of some of the Modeling Platforms, see: https://en.wikipedia.org/wiki/Molecular_design_software

* the work is in progress