Biomolecular simulation

This article is a draft

This is not a complete article: This is a draft, a work in progress that is intended to be published into an article, which may or may not be ready for inclusion in the main wiki. It should not necessarily be considered factual or authoritative.

General

At this location the Biomolecular Simulation Team will create a discipline guide on Biomolecular Simulation and Molecular Dynamics.

Software Packages

The following software packages are available on Compute Canada's HPC resources:

• GROMACS
• NAMD
• DL_POLY
• LAMMPS
• OpenKIM, the Knowledgebase of Interatomic Models
• OpenMM
• PLUMED, a library for code development related to the calculation of free energy in molecular dynamics simulations. See also GROMACS.
• Rosetta