[gmx-users] question about GROMACS installation on cluster

[Andrew Voronkov]

You will need an up to date version of MPI or PVM. Set USE_MPI or USE_PVM to yes in your Makefile.$GMXCPU and type:
cd $GMXHOME/src

in which file should i type this? I can find makefile.in and makefile.am in the distribution directory where I unpack GROMACs and in the src directory. Which of them should I use? I haven't found USE_MPI in any of these two files. Please, can youi specify in which files should I find this USE_MPI? 

The GROMACS distribution is GROMACS-4.05

PS should be environment somehow dirrefent for GROMACs when it is installed on clusteR?


Best regards,
Andrew