Revision as of 18:22, 19 November 2012 by Prescott (talk | contribs) (Created page with "Category:Software {|<!--CONFIGURATION: REQUIRED--> |{{#vardefine:app|desmond}} |{{#vardefine:url|}} <!--CONFIGURATION: ...")
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to navigation Jump to search


desmond website  

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.

Required Modules


  • python/2.7.3.shared
  • boost/1.49.0
  • intel
  • desmond

Parallel (MPI)

  • python/2.7.3.shared
  • boost/1.49.0
  • intel
  • openmpi
  • desmond

System Variables

  • HPC_{{#uppercase:desmond}}_DIR
  • HPC_{{#uppercase:desmond}}_BIN
  • HPC_{{#uppercase:desmond}}_LIB
  • HPC_{{#uppercase:desmond}}_INC

PBS Script Examples

See the Desmond_PBS page for desmond PBS script examples.