OpenMM

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Description

OpenMM website  

OpenMM is a toolkit for molecular simulation. It can be used either as a stand-alone application for running simulations, or as a library you call from your own code. It provides a combination of extreme flexibility (through custom forces and integrators), openness, and high performance (especially on recent GPUs) that make it truly unique among simulation codes.

Required Modules

modules documentation

  • intel/2013
  • openmm

System Variables

  • HPC_OPENMM_DIR - installation directory
  • HPC_OPENMM_LIB - library directory
  • HPC_OPENMM_INC - include file directory
  • OPENMM_CUDA_COMPILER - CUDA compiler path




Validation

  • Validated 4/5/2018