Minnesota Supercomputing Institute
3.6.1.1
2015.3.local, 2015.3, 3.0.3.1, 3.6.1.1, 2016.4
Tuesday, January 26, 2021
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.
To run this software interactively in a Linux environment run the commands:
module load desmond 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
Help and tutorials are available by selecting the "Help" menu within Maestro.