Software Packages & Libraries  Version  Purpose of Use  Remarks 

VASP 
5.4.1,5.4.4,5.3  A package for ab initio, quantummechanical, 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 fullpotential (linearized) augmented planewave 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, 16W64/16W32 ,16L64/16L32 (ALL)  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. ) 
GaussView 
6W64,6L64  GaussView is a very advanced and powerful graphical user interface for Gaussia

Windows Site License. 
MATLAB 
2019  NUMERICAL PACKAGES : MATLAB is a multiparadigm numerical computing environment and proprietary programming language

License 
MATHEMATICA 
12  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 systemdesign 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 OpenSource computer codes for electronicstructure calculations and materials modeling at the nanoscale. It is based on densityfunctional theory, plane waves, and pseudopotentials

Opensource 
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 CoupledCluster approaches, as well as the Density Functional Theory approximation.

Opensource 
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 manybody potentials

Opensource 
LAMMPS 
14,16,17

(Largescale Atomic/Molecular Massively Parallel Simulator) a classical molecular dynamics code.

Opensource 
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 nonbiological systems, e.g. polymers.

Opensource 
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 DensityFunctional Perturbation Theory, and many more properties.

Opensource 
DL_POLY 
1.9, 1.10 
A general purpose molecular dynamics simulation package.

Opensource 
CPMD 
3.17  CPMD (CarParrinello Molecular Dynamics) is a program for ab initio molecular dynamics. It uses a density functional method to speed up quantum chemical computations 
Opensource 
OCTOPUS 
8.1  Octopus is a software package for performing Kohn–Sham density functional theory and timedependent density functional theory calculations. octopus employs pseudopotentials and realspace numerical grids to propagate the Kohn–Sham orbitals in real time under the influence of timevarying electromagnetic fields 
Opensource 
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 
Opensource 
SCALAPACK 
2.0.2  ScaLAPACK is a library of highperformance linear algebra routines for parallel distributed memory machines 
Opensource 
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 highperformance parallel supercomputers as well as conventional workstation clusters 
Opensource 
ELk 
2.2.10, 3.1.12 
An allelectron fullpotential linearised augmentedplane wave (FPLAPW) code with many advanced features. Written originally at KarlFranzensUniversitt Graz as a milestone of the EXCITING EU Research and Training Network.

Opensource 
BANDUP 
2.6, 2.9  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 
Opensource 
CASINO 
2.12.1  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 nonperiodic systems.

Opensource 
NAMD 
2.9  A parallel molecular dynamics application designed to simulate large biomolecular systems. It is developed and maintained by the University of Illinois at UrbanaChampaign.

Opensource 