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GROMACS

Interactive Usage

After connecting to iceberg (see Establishing a SSH connection), start an interactive session with the qsh or qrsh command. To make GROMACS available in this session, run one of the following command:

source /usr/local/packages6/apps/intel/15/gromacs/5.1/bin/GMXRC

Installation notes

Version 5.1

Compilation Choices:

  • Use latest intel compilers
  • -DGMX_MPI=on
  • -DCMAKE_PREFIX_PATH=/usr/local/packages6/apps/intel/15/gromcas
  • -DGMX_FFT_LIBRARY="fftw3"
  • -DGMX_BUILD_OWN_FFTW=ON

The script used to build gromacs can be found here.