Centre for Computational Studies and Simulations (C2S2)

About

Computer simulations (‘in silico’ experiments) play a crucial role in all the domains of science, engineering and finance, business and other branches

Indispensable for pre-emptive determination of course and possibilities, prior to actually doing an experiment in the laboratory or a real-life scenario.

Exploring Science without boundaries: ‘Computational Simulations’ are considered to be the important bridges that allows one to solve the intricate problems in different domains of science

Vision

To explore the limitless possibilities of scientific computing, modeling, and simulations through innovation in education and research

Mission

In Teaching

To create a state-of-art facility in scientific computing for education and research catering to students of science and engineering.

To introduce curriculum in scientific computing, modelling and simulation at under-graduate and post-graduate levels.

To balance teaching and practice in scientific computing and provide hands-on experience to the students for problem solving. To promote interdisciplinary research employing scientific computing across the disciplines of science and engineering.

In Outreach

To promote industry-academia network through workshops and specially designed corporate training programmes.

To provide consultancy solutions to industry-facing problems through computational approach.

Attract funding through external funding agencies.

In Research

To promote interdisciplinary research employing scientific computing across the disciplines of science and engineering. Compliment experimental research by simulations across the domains.

RESEARCH AREAS

  1. Computational Materials Science
  2. Computational biology and bioinformatics
  3. Computational quantum Chemistry
  4. AI/ML in materials discovery
  5. Energy harvesting and conversion
  6. AI/ML in drug discovery
  7. Polymeric nanomaterials
  8. Drug-protein interactions
  9. Organic reactions and catalysis
  10. Atmospheric and environmental Chemistry

Somaiya Instruments

Robust and scalable HPC environment: Linux-based ( Aggregate power 5.05 Tflops )

HPC CLUSTER INTEL XEON BASED

1. Processor, RAM, HDD/ SDD

Intel Xeon Gold (64-Bit)

2. Power

Login Node x 1: 1.47 Tflops

Compute Node x 1: 2.44 Tflops

WORKSTATION

Core i7, 32 GB RAM, 1 TB HDD

Aggregate: 1.14 TFlops

Simulation software packages:

CHEMISTRY, PHYSICS, MATERIALS SCIENCE, POLYMER SCIENCE

GAMESS, NWChem, PWSCF

Quantum Espresso, VMD

LIFE SCIENCE

LAMMPS, ABMER

PyMOL

Contact Us

Email Id: anant.kulkarni@somaiya.edu