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हिंदी

Software Name

Details

ADF

ADF (Amsterdam Density Functional) is a fortran program for calculations on atoms and molecules (in gas phase or solution).

COMSOL

It is a general-purpose software platform, based on advanced numerical methods, for modeling and simulating physics-based problems. It provides simulation platform with dedicated physics interfaces and tools for electrical, mechanical, fluid flow, and chemical applications.

CPMD

CPMD (Car-Parrinello Molecular Dynamics) is an ab initio Electronic Structure and Molecular Dynamics Program. It is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

CRYSTAL

It is a general-purpose program for the study of crystalline solids. The CRYSTAL program computes the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations. The Bloch functions of the periodic systems are expanded as linear combinations of atom centred Gaussian functions.

EPOCH

It is a plasma physics simulation code which uses the Particle in Cell (PIC) method. In this method, collections of physical particles are represented using a smaller number of pseudoparticles, and the fields generated by the motion of these pseudoparticles are calculated using a finite difference time domain technique on an underlying grid of fixed spatial resolution. Output in EPOCH is handled using the custom designed SDF file format (Self Describing Format).

GAMESS

GAMESS (General Atomic and Molecular Electronic Structure System) 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.

GAUSSIAN

It is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling.

GROMACS

It is a versatile package to perform molecular dynamics, i.e. simulate the New- tonian 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).

HPC Packs for ANSYS Fluent

ANSYS HPC Packs allow scalability in use of high-performance computing to whatever level a simulation requires. A group of ANSYS HPC Packs can be used to enable entry-level parallel processing for multiple simulations or can be combined to offer highly scaled parallel for the most challenging projects.

Material Studio

BIOVIA Pipeline Pilot Materials Studio is a new software solution that allows access and utilization of Materials Studio's premier modeling capabilities within the scientific application.

MBTRACK

MBTRACK (Multi-Bunch TRACKing) is a multi-particle tracking using parallel computation. It combines all the aspects of a single bunch tracking code that uses numerically deduced broadband impedance with those of a multibunch tracking code that treats long-range inter-bunch forces such as RW fields, by properly evaluating multi-turn effects.

MedeA- VASP

MedeA-VASP includes a comprehensive graphical interface to set up, run and analyze VASP calculations. MedeA provides tools for automation of more complex computational tasks like automated convergence runs and spreadsheet-based combinatorial screening. VASP is extremely well tested, robust and proven program for the calculation based on local and semi-local density functional theory.

NAMD

NAMD is a parallel, object-oriented molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD scales to hundreds of processors on high-end parallel platforms and tens of processors on commodity clusters using switched fast ethernet. NAMD is file-compatible with AMBER, CHARMM, and X-PLOR.

ORBIT_MPI

It is a particle-incell tracking code that transports bunches of interacting particles through a series of nodes representing elements, effects, or diagnostics that occur in the accelerator lattice. It is used for beam dynamics calculations in high intensity rings.

Parallel elegant

Pelegant (Parallel Electron Generation and Tracking), the parallel version of elegant has proved to be very beneficial to several computationally intensive accelerator research projects. Simulation with a very large number of particles is essential to study detailed performance of advanced accelerators.

Quantum ESPRESSO

It 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 pseudo potentials.

SIESTA

SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is both a method and its computer program implementation, to perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. It uses self-consistent density functional theory (DFT) for the calculation of the electronic structure. In addition to this, it offers options to modify the nuclear variables, such as molecular dynamics simulations, optimization and phonon calculations. It uses a linear combination of atomic orbitals (LCAO) as basis set. There is a choice of direct solver or iterative solver for the eigenvalue problem. The iterative solver scales linear with the number of atoms.

SPRKKR

It is an open-source application of first-principles calculation for the electronic structure, using the KKR method, a variant of Green's function method. It is based on the density functional theory and is applicable to crystals and surfaces. The coherent potential approximation (CPA) is adopted, so It can handle not only periodic systems, but also disordered alloys. It can also handle spin-orbit interaction and non-collinear magnetism.

VORPAL

VORPAL (Versatile Object oriented code for Relativistic Plasma Analysis with Laser) offers a unique combination of physical models to cover the entire range of plasma simulation problems.

WIEN2k

WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L) APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations.

Software Name

Details

AutoDock

It is a suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure. It is a 3D-GUI based Biological Application Software. AutoDock is a suite of automated docking tools.

DDSCAT

It is applying the “discrete dipole approximation” (DDA) to calculate scattering and absorption of electromagnetic waves by targets with arbitrary geometries and complex refractive index. The targets may be isolated entities (e.g., dust particles), but may also be 1-d or 2-d periodic arrays of “target unit cells”, which can be used to study absorption, scattering, and electric fields around arrays of nanostructures.

Elegant

It is a general-purpose code for electron accelerator simulation that has a worldwide user base. Pelegant (Parallel Electron Generation and Tracking), the parallel version of elegant has proved to be very beneficial to several computationally intensive accelerator research projects. Simulation with a very large number of particles is essential to study detailed performance of advanced accelerators.

EGSnrc

EGSnrc (Electron Gamma Shower NRC) is a general-purpose software toolkit that can be applied to build Monte Carlo simulations of coupled electron-photon transport, for particle energies ranging from 1 keV to 10 GeV. It also includes data processing tools to analyze the beam characteristic in detail and generate radiation dose profiles

E-SpiReS

It is aimed at the interpretation of dynamical properties of molecules in fluids from electron spin resonance (ESR) measurements. The code implements an integrated computational approach (ICA) for the calculation of relevant molecular properties that are needed in order to obtain spectral lines.

Flair

It is an advanced user friendly interface for FLUKA to facilitate the editing of FLUKA input files, execution of the code and visualization of the output files. It is based entirely on python and Tkinter. Flair works directly with the input file of FLUKA and is able to read/write all acceptable FLUKA input formats.

FLUKA

It is a fully integrated particle physics MonteCarlo simulation package. It is a general purpose tool for calculations of particle transport and interactions with matter, covering an extended range of applications spanning from proton and electron accelerator shielding to target design, calorimetry, activation, dosimetry, detector design, Accelerator Driven Systems, cosmic rays, neutrino physics, radiotherapy etc. It has many applications in high energy experimental physics and engineering, shielding, detector and telescope design, cosmic ray studies, dosimetry, medical physics and radio- biology.

Physics- OPC

Physics-Optical Propagation Code (OPC) simulates the propagation of light through an optical cavity or beam line. It cooperates with existing gain codes Genesis 1.3 and Medusa to simulate for example Free-Electron Laser (FEL) resonators.

QuTiP

QuTiP (Quantum Toolbox in Python) for simulating the dynamics of open quantum systems. The QuTiP library depends on the excellent Numpy, Scipy, and Cython numerical packages. In addition, graphical output is provided by Matplotlib. QuTiP aims to provide user-friendly and efficient numerical simulations of a wide variety of Hamiltonians, including those with arbitrary time-dependence, commonly found in a wide range of physics applications such as quantum optics, trapped ions, superconducting circuits, and quantum nanomechanical resonators.

Warp

It is an extensively developed open-source particle-in-cell code designed to simulate charged particle beams with high space-charge intensity. This bent-mesh capability allows the code to efficiently simulate space-charge effects in bent accelerator lattices (resolution can be placed where needed) associated with rings and beam transfer lines with dipole bends.

XCrySDen

XCrySDen is a crystalline and molecular structure visualization program aiming at display of isosurfaces and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated.

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