On Tue, 2011-03-15 at 05:53 +0100, Thomas Koller wrote: > > I have installed Gromacs but if I want to open another terminal and > run another simulation it does not work.
You have to make sure, that the binaries and libraries installed in $GROMACS/bin and $GROMACS/lib are found by the terminal, which can be achieved by sourcing the corresponding GMXRC file. Actually it should work like source $GROMACS/bin/GMXRC However I experienced a hanging terminal for this procedure, but if you choose the script corresponding to your type of console (on Ubuntu you will usually use bash), it should work. So just put the line . $GROMACS/bin/GMXRC.bash or source $GROMACS/bin/GMXRC.bash in your .bashrc (do not forget the "." at the beginning of the line), open a new terminal and type: which mdrun This should give you: $GROMACS/bin/mdrun If it does, everything is fine and you can have fun with Gromacs, otherwise post your output, that you can get help. /Flo -- Florian Dommert Dipl. - Phys. Institute for Computational Physics University Stuttgart Pfaffenwaldring 27 70569 Stuttgart EMail: [email protected] Homepage: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert Tel.: +49 - (0)711 - 68563613 Fax.: +49 - (0)711 - 68563658
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