
Computational
Chemistry
Lab

Computing Facilities

CCL Computing Cluster
We house a small computing cluster (720 cores) with Intel 6230 and Intel 6230R processors.

PARAM Pravega is a National Supercomputer Mission (NSM) Supercomputer at SERC, IISc. The PARAM Pravega system is a mix of heterogeneous nodes built of Intel Xeon Cascade Lake processors for the CPU nodes and NVIDIA Tesla V100 cards on the GPU nodes.

The RNC at SERC, IISc has regular nodes with typical HPC configurations, a high-memory node for large-scale memory intensive computing, two NVIDIA V100 nodes with high-speed NVLink for GPU accelerations and nodes with large-volume SSDs .

Workstation
Our lab is equipped with 10 high-end workstations with P4000 graphics card.
​Licensed Software

Gaussian & GaussView
Electronic Structure Modelling
(Gaussian v09 & v16)

Atoms In Molecules
Quantitative and Visual QTAIM (Quantum Theory of Atoms in Molecules) Analyses of Molecular Systems

Amber18
Molecular Dynamics Package

Amsterdam Modeling Suite
Comprehensive Computational Chemistry Toolbox

ChemCraft
Visualization