Course on Basic Principles of DFT Calculations & Molecular Dynamics Simulations by MNIT Jaipur [Nov 23-27]: Register by Nov 15


The Department of Chemical Engineering, Malaviya National Institute of Technology (MNIT), Jaipur is organizing an Online Course on Basic principles of DFT Calculations & Molecular Dynamics Simulations from November 23 to 27, 2020.

Malaviya National Institute of Technology Jaipur is one of the premier NITs, designated with the status of “Institute of National Importance” by the Ministry of Education.

The institute was established in 1963, and its campus spreads over 325 acres of lush green area in the central location of Jaipur city. The institute offers undergraduate and postgraduate courses (B. Tech., M. Tech./ MBA/ M.Sc. & Ph.D.) to about 4500 students, in leading fields of engineering, technology, architecture, management & sciences.

Course Objectives

The objective of this course is to learn the fundamental concepts of ab-initio calculations (DFT) and MD simulation. Both techniques have a wide range of applications in various disciplines of engineering sciences. The STC will focus on the basic principles and applications of these computational techniques through intensive lectures, hands-on sessions, and interesting case studies.

  • Basic fundamentals of DFT calculations.
  • Rate calculation of chemical and biological reactions using transition state theory.
  • DFT calculation in chemical catalysis: CO2 reduction and ammonia synthesis.
  • Ab-initio micro-kinetic modeling and simulations.
  • Development of force-field parameters for coarse-grain modeling.
  • Conformational analysis and binding free energy perspectives from MD simulations.
  • Applications and Interesting case studies based on the techniques.
  • Hands-on experience of BIOVIA Materials Studio and GROMACS simulation package.
Who can Attend?

Registration is open to faculty members, industrial personnel, PDF, RA, Ph.D., PG, and UG students. Limited seats, shortlisting criteria: first come first serve basis.

Registration Fees
  1. For MNIT Students (UG/ PG/ Ph.D.): Rs. 250
  2. Other Institute Student (UG/ PG/ Ph.D.): Rs. 500
  3. People from Academics/ Industry: Rs. 750

The registration fee can be paid to the following account details: Account Details: Registrar, MNIT Jaipur (TEQIP-III); A/C No. 36875887782, SBI, MNIT Campus Jaipur, IFSC Code: SBIN0015921.


To register for the course, click here. The last date to register is November 15, 2020.

The participants will be awarded an E-certificate based on the successful completion of the course.


Dr. Neetu Kumari

Phone Number: +91-9549650416


For full notification, click the link below.

Online Course on Basic Principles of DFT Calculations & Molecular Dynamics Simulations by MNIT Jaipur



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