Software Catalogue¶
This page provides links to the pages describing a number of the individual softwares installed centrally on MADHAVA. The pages contain information on running jobs (including example job submission scripts).
| Software | Description |
|---|---|
| Amber | A package of molecular simulation programs and analysis tools. |
| Anaconda3 | |
| Autodock | |
| CESM | Community Earth System Model, or CESM, is a fully-coupled, community, global climate model that provides state-of-the-art computer simulations of the Earth's past, present, and future climate states. |
| DIVEMESH | |
| Gaussian | |
| GROMACS | 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. |
| LAMMPS | (Large-scale Atomic/Molecular Massively Parallel Simulator) a classical molecular dynamics code. |
| MFIX | |
| Molpro | Molpro is a complete system of ab initio programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from a number of other authors. As distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods. |
| OpenFOAM | OpenFOAM is an open-source toolbox for computational fluid dynamics. OpenFOAM consists of generic tools to simulate complex physics for a variety of fields of interest, from fluid flows involving chemical reactions, turbulence and heat transfer, to solid dynamics, electromagnetism and the pricing of financial options. The core technology of OpenFOAM is a flexible set of modules written in C++. These are used to build solvers and utilities to perform pre- and post-processing tasks ranging from simple data manipulation to visualisation and mesh processing. |
| Quantum Espresso | 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. |
| REEF3D | |
| SIESTA | (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is a program to perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. |
| Wavewatch | |
| Xbeach | |
| VASP | A package for ab initio, quantum-mechanical, molecular dynamics simulations. |