desmond
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.
Info
Module Name
desmond
Last Updated On
08/29/2023
Support Level
Secondary Support
Software Access Level
Open Access
Home Page
Documentation
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.
Agate Modules
Default
3.6.1.1
Other Modules
2015.3, 2015.3.local, 2016.4, 3.0.3.1, 3.6.1.1
Mangi Modules
Default
3.6.1.1
Other Modules
2015.3, 2015.3.local, 2016.4, 3.0.3.1, 3.6.1.1
Mesabi Modules
Default
3.6.1.1
Other Modules
2015.3, 2015.3.local, 2016.4, 3.0.3.1, 3.6.1.1