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:
| Name | Description |
|---|---|
| Compilers | Intel and GNU compilers for C/C++ and Fortran programs |
| Name | Description | |
|---|---|---|
| ABINIT | A density-functional theory code based on pseudopotentials and a plane wave basis | |
| Amber | Manual | A molecular mechanical force fields and simulation program |
| Autodock | Manual | A 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 | |
| MaterialsStudio | Manual | Materials 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 | Tool for predicting a protein’s 3D structure from its amino acid sequence |
| Name | Description | ||
|---|---|---|---|
| Maple | Manual | FAQ | Interactive tool for symbolic algebra |
| Mathematica | FAQ | Interactive tool for technical computing | |
| Matlab | FAQ | Interactive tool for technical computing | |
| OOMMF | Manual | Object Oriented MicroMagnetic Framework tool | |
| Nmag | Manual | Micromagnetic Simulation Package. | |
| R | Manual | A free software environment for statistical computing and graphics |