[gmx-users] Installing/Uninstalling

Steve Seibold stevesei at ymail.com
Thu Aug 18 20:59:34 CEST 2016

HelloI have Gromacs 4.5.4 installed (without the MPI enabled for multiple machines) on a Fedora 18 OS; but would like to install Gromacs 5.0.4 with MPI enabled. I want to run REMD simulations and it is my understandingthat I need MPI enabled (even for a quad-core machine) to run separated simulations on different threads. I have OpenMPI version 1.6.3 on my Fedora 18 machine. I am using this machine as a pre-run to set up systems to run on a large cluster. I am assuming that I need to uninstall Gromacs 4.5.4; but am not sure how to do this. I attempted to locate “how to” in the gromacs web site but could not find it and I looked in the manual.  I ran “Which mdrun” and found two locations. One was /usr/local/bin which has ftww hard lincs and gromacs symbolic lincs to the other directory at /usr/local/gromacs. I am assuming to uninstall I would remove/usr/local/gromacs…correct? Thanks, Steve

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