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Application Software

In order to make it easier for researchers to start using the computational resources, our research computing infrastructure includes a broad variety of pre-installed commonly used research software, as well as tools for researchers to build and install other software in their own workspaces if necessary.

The pre-installed packages include a set of proprietary software licensed to NUS as a whole, such as ANSYS, Gaussian, Materials Studio, Mathematica, MATLAB, and a few others, as well as several hundred different open-source scientific software. From within the NUS network or via NUS VPN, see https://bobcat.nus.edu.sg/hpc/support/ebenv/ for more information.

For proprietary software that is not licensed to NUS as a whole but to a particular research group or department, we also offer the possibility of hosting the license server with the required access permissions.

For requesting the installation of open-source software that is not already installed, hosting license servers for proprietary software that is licensed to a particular research group or department or help with running or optimizing scientific software in our infrastructure, please submit an “HPC Enquiry” via nTouch.

Please note the following:

NameDescription
CompilersIntel and GNU compilers for C/C++ and Fortran programs
Name Description
Python on CPUsManualPython on CPU-based HPC cluster.
DL on GPUsManualDeep Learning libraries and frameworks on GPU-accelerated system.
Name Description
ABINIT A density-functional theory code based on pseudopotentials and a plane wave basis
AmberManualA molecular mechanical force fields and simulation program
AutodockManualA suite of automatic docking tools
CPMD ab-initio molecular dynamics
Gamess ab initio molecular electronics structure calculation
Gaussian ab initio quantum mechanics
GaussView Molecular Structure Visualisation & Graphical interface for Gaussian
Gromacs Molecular dynamics package
LAMMPS Molecular Dynamics Simulator
MaterialsStudioManualMaterials modeling and simulation product suite
Modeller Comparision of protein 3-D structures
Molden A pre- and post processing program of molecular and electronic structure
MrBayes A software performs Bayesian inference of phylogeny
NAMD Parallel molecular dynamics code for biomolecular systems
Quantum Espresso Molecule Structure Calculation and Nanoscale Material Modeling
Siesta ab initio molecular dynamics simulations method and tool
VMD Molecular visualization program
Alphafold2

Manual v2.0

Manual v2.2

Tool for predicting a protein’s 3D structure from its amino acid sequence
Name  Description
CFXManualFAQGeneral purpose CFD package
FluentManualFAQGeneral purpose CFD package
WorkbenchManualFAQGeneral-purpose preprocessor for CFD analysis, default for CFX
OpenFOAMManual Open source CFD software package
Name  Description
AbaqusManualFAQA finite-element program designed for advanced linear and non-linear engineering analysis applications.
MeepManualFAQA free, finite-difference time-domain (FDTD) software for computational electromagnetism.
Name  Description
MapleManualFAQInteractive tool for symbolic algebra
Mathematica FAQInteractive tool for technical computing
Matlab FAQInteractive tool for technical computing
OOMMFManual Object Oriented MicroMagnetic Framework tool
NmagManual Micromagnetic Simulation Package.
RManual A free software environment for statistical computing and graphics
Name  Description
EnsightManualFAQEngineering visualisation
TecplotManual Engineering visualisation