Difference between revisions of "Desmond"

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==System Variables==
 
==System Variables==
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* HPC_{{uc:{{#var:app}}}}_BIN
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{{#if: {{#var: conf}}|==Configuration==

Latest revision as of 21:20, 6 December 2019

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_DESMOND_DIR
  • HPC_DESMOND_BIN
  • HPC_DESMOND_LIB
  • HPC_DESMOND_INC