- Compile the shared library via CMake in a separate directory
- Build the bundled gromacs-4.6.5 being sure to define GMX_GIFS with the root of this repository
- The inaqs_build.sh script will do both of the above if you like.
- Add the modified gromacs to your path:
source .../path/to/inaqs/gromacs-4.6.5/install/bin/GMXRC.bash- Make sure you're using Q-Chem 5.4.1 or later with you $QC variable set correctly
- Try some of the examples in the examples folder; run.sh will get each example going.
- If you want to use PLUMED <www.plumed.org> with INAQS, install PLUMED as you normally would.
- Run the prep-plumed.sh script in utils/plumed to write patch files for PLUMED.
- In the gromacs directory, run plumed patch --patch --engine gromacs-4.6.5
- Rebuild gromacs.