[gmx-users] Gromacs installation

Mark Abraham Mark.Abraham at anu.edu.au
Mon Jul 30 11:12:46 CEST 2012

On 30/07/2012 6:56 PM, rama david wrote:
>        I have dell T3500 precision, 64 bits, 6C workstation with fedora
> operating system.
> I want to install gromacs in parallel mode with mpi...
> I am planning to performed Replica Exchange Molecular Dynamics ( REMD ).
> As per REMD instruction
> http://www.gromacs.org/Documentation/How-tos/REMD?highlight=remd,
> GROMACS should not compile in threading.
> I install open mpi with  command line yum -y install openmpi.
> I found that fedora add/remove software package has gromacs 4.5.5
> version that can be
> easily installed by  command yum  ..
> It  enlisted with  total 15 different packages : eg.. two packages..
> 1. GROMACS Open MPI binaries and libraries
> 2 . GROMACS OPEN MPI shared libraries
> and a more..
> Please can you tell me which packages I have to install so that I can
> run GROMACS 4.5.5 in parallel to do REMD.

None of those are officially supported by the GROMACS team, so you're on 
your own to consult the metadata about each package (and maybe its 
dependencies) and see which one you want to use. Or do a source build 
per the instructions on the GROMACS web page.


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