Schrödinger is the scientific software package for chemical simulation for use in pharmaceutical, biotechnology, and materials research

COMSOL Multiphysics is a cross-platform finite element analysis, solver and multiphysics simulation software. It allows conventional physics-based user interfaces and coupled systems of partial differential equations

A package for ab initio, quantum-mechanical, molecular dynamics simulations.

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.

A package of molecular simulation programs and analysis tools.

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

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.

Gaussian is a general purpose computational chemistry software

GaussView is a very advanced and powerful graphical user interface for Gaussia

NUMERICAL PACKAGES : MATLAB is a multi-paradigm numerical computing environment and proprietary programming language

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.

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.

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

NUMERICAL PACKAGES
Origin is a proprietary computer program for interactive scientific graphing and data analysis.

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

Accelrys software suite is composed of different software products for modeling and simulation , informatics, bioinformatics, cheminformatics and life sciences.

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

SYMANTEC ENDPOINT PROTECTION

Antivirus

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

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.

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

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

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.

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.

A general purpose molecular dynamics simulation package.

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.

BandUP is a code that allows you to obtain a primitive cell representation of the band structure of systems simulated using supercells.
BandUP can parse wavefunctions generated by:VASP, Quantum ESPRESSO, ABINIT, CASTEP

CASINO is a quantum Monte Carlo program.CASINO can be used to perform variational quantum Monte Carlo and diffusion quantum Monte Carlo calculations for both periodic and non-periodic systems.

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.