Desmond

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Description

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

Serial

  • 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.