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.