On 30/07/2012 6:56 PM, rama david wrote:
Hi GROMACS FRIENDS,
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.
Mark
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