S. N. Bose National Centre for Basic Sciences

Under Department of Science and Technology, Govt. of India

Scientific Software Packages

Scientific Software Packages & Libraries : This page provides the brief descriptions of the individual software packages

 

Software Packages & Libraries Version Purpose of Use Remarks
VASP
5.4.1,5.4.4,5.3
A package for ab initio, quantum-mechanical, molecular dynamics simulations.
License
WIEN2K
12,14
WIEN2k allows to perform electronic structure calculations of solids using density functional theory. It is based on the full-potential (linearized) augmented plane-wave and local orbitals method, one among the most accurate schemes for band structure calculations.
License
AMBER
10,18
A package of molecular simulation programs and analysis tools.
License
MATERIALS STUDIO QUANTUM SUITE
4.4
Materials Studio is software for simulating and modeling materials .This software is used in advanced research of various materials, such as polymers, carbon nanotubes, catalysts, metals, ceramics
License
CHARMM
35
Molecular simulation package widely used set of force fields for molecular dynamics, and the name for the molecular dynamics simulation and analysis computer software package associated with them.
License
GAUSSIAN *
03
Gaussian is a general purpose computational chemistry software
License ( * Gaussian 03 only does shared memory parallelization, and only up to 8 threads. This means you can only parallelize within a single computer. )
MATLAB
8.1.0(2013a)
NUMERICAL PACKAGES : MATLAB is a multi-paradigm numerical computing environment and proprietary programming language
License
MATHEMATICA
11.3
NUMERICAL PACKAGES : Wolfram Mathematica is a modern technical computing system spanning most areas of technical computing — including neural networks, machine learning, image processing, geometry, data science, visualizations, and others. The system is used in many technical, scientific, engineering, mathematical, and computing fields.
License
ENVI+ IDL
5.4
Software for the analysis and visualization of scientific data and imagery, which are used in a variety of industries, including remote sensing, engineering, geology, aerospace, defense and intelligence, and medical imaging.
License
LABVIEW
2015 SP1
LabVIEW is a system-design platform and development environment for a visual programming language from National Instruments which is commonly used for data acquisition, instrument control, and industrial automation on a variety of operating systems
License
ORIGIN
9
NUMERICAL PACKAGES
Origin is a proprietary computer program for interactive scientific graphing and data analysis.
License
SIGMAPLOT
12.0
SigmaPlot is a scientific data analysis and graphing software package with an intuitive interface for all your statistical analysis and graphing needs, can also perform mathematical transforms and statistical analyses
License
ACCELRYS SUITE
4.4
Accelrys software suite is composed of different software products for modeling and simulation , informatics, bioinformatics, cheminformatics and life sciences.
License
PBSPro
12.0,14.2
Job Schedular : Portable Batch System is the name of computer software that performs job scheduling. Its primary task is to allocate computational tasks, i.e., batch jobs, among the available computing resources
License
SYMANTEC ENDPOINT PROTECTION
12.1
Antivirus
License
QUANTUM ESPRESSO

5.0, 5.1, 5.2, 6.3

Quantum Espresso is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials
 Open-source
GAMESS
12,14
GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wavefunctions include Configuration Interaction, second order perturbation Theory, and Coupled-Cluster approaches, as well as the Density Functional Theory approximation.
Open-source 
CP2K
3.0
A freely available program to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials
 Open-source
LAMMPS

14,16,17

 

(Large-scale Atomic/Molecular Massively Parallel Simulator) a classical molecular dynamics code.
 Open-source
GROMACS

4.6.5, 5.0.7, 2018.1

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers.
 Open-source
ABINIT
7.6.1,8.8.3
ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave or wavelet basis. ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulations using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors, based on Density-Functional Perturbation Theory, and many more properties.
 Open-source
DL_POLY

1.9, 1.10

A general purpose molecular dynamics simulation package.
 Open-source
CPMD
3.17
CPMD (Car-Parrinello Molecular Dynamics) is a program for ab initio molecular dynamics. It uses a density functional method to speed up quantum chemical computations
 Open-source 
OCTOPUS
8.1
Octopus is a software package for performing Kohn–Sham density functional theory and time-dependent density functional theory calculations. octopus employs pseudopotentials and real-space numerical grids to propagate the Kohn–Sham orbitals in real time under the influence of time-varying electromagnetic fields
 Open-source
LAPACK
3.5.0
LAPACK is a standard software library for numerical linear algebra. It provides routines for solving systems of linear equations and linear least squares, eigenvalue problems, and singular value decomposition
 Open-source
SCALAPACK
2.0.2
ScaLAPACK is a library of high-performance linear algebra routines for parallel distributed memory machines
 Open-source

NWChem

6.6, 6.8,6.8.1

NWChem is an ab initio computational chemistry software package which also includes quantum chemical and molecular dynamics functionality. It was designed to run on high-performance parallel supercomputers as well as conventional workstation clusters
 Open-source
ELk

2.2.10, 3.1.12

An all-electron full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features. Written originally at Karl-Franzens-Universitt Graz as a milestone of the EXCITING EU Research and Training Network.
 Open-source
NAMD
2.9
A parallel molecular dynamics application designed to simulate large bio-molecular systems. It is developed and maintained by the University of Illinois at Urbana-Champaign.
Open-source 


@snbkolsnbblog
Satyendra Nath Bose National Centre for Basic Sciences
Block-JD, Sector-III, Salt Lake, Kolkata-700 106
@ S. N. Bose National Centre for Basic Sciences, Kolkata | Feedback | Privacy Policy
NEW