desmond

Summary

• Module Name: desmond

• Support Level: Secondary Support

• Software Access Level: Open Access

• Home Page: https://www.deshawresearch.com/resources_desmond.html

Software Description

Desmond is a software package developed at D. E. Shaw research to perform high-speed molecular dynamics simulations of biological systems on conventional commodity clusters. The code uses novel parallel algorithms and numerical techniques to achieve high performance and accuracy on platforms containing a large number of processors, but may also be executed on a single computer.

General Linux

To run this software interactively in a Linux environment run the commands:

module load desmond
maestro

Input can be prepared and jobs launched from Maestro. Note: do not load the schrodinger module; if you load that one, the desmond module will not work. If you load the schrodinger module in your .bashrc file, you will need to unload the module first:

module unload schrodinger

Additional Information Help and tutorials are available by selecting the “Help” menu within Maestro.