Desmond
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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.
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.
