Application Software
![applications](https://nusit.nus.edu.sg/wp-content/uploads/2019/09/applications.jpg)
Compilers and Libraries
Name | Description |
---|---|
Compilers | Intel and GNU compilers for C/C++ and Fortran programs |
Machine Learning and Deep Learning
Life Science/Molecular Modeling and Visualisation
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 | Manual v2.0 | Tool for predicting a protein’s 3D structure from its amino acid sequence |
Computational Fluid Dynamics
Engineering Modeling & Design
Numerical & Symbolic Tools
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 |