.. _gromacs:
  single: GROMACS

.. _mdoc_gromacs:

=======
GROMACS
=======


There are two different primary configuration of GROMACS:

* :command:`gromacs-X.Y.Z` is single precision (float)
* :command:`gromacs-plumed-X.Y.Z+<compiler module>` is double precision, compiled with the stated compiler and MPI code, with PLUMED and Reconnaissance Metadynamics


:download:`gromacs.sbatch` demonstrates how to run a short Gromacs job (the d.dppc test 
case) in parallel.  Submit to the queue by:

.. code:: bash

   cd $HOME/rcchelp/software/gromacs.rcc-docs
   sbatch gromacs.sbatch
   # and / or
   sbatch gromacs-plumed.sbatch

The submission scripts can be modified to suit your needs