[gmx-users] Help after gromacs installation

Mark Abraham Mark.Abraham at anu.edu.au
Wed Apr 30 00:43:01 CEST 2008

Justin A. Lemkul wrote:
> Quoting fabracht sdf <fabracht at gmail.com>:
>> Hello friends from user's list. First of all, thank you very much for all
>> the help with my previous problems. They allowed me to finally install
>> gromacs with mpi support. But now I have another problem.
>> After the installation I tryed to run the test and it failed all the way.
>> Then, when I typed grompp, or mdrun, or any other gromacs's command, i get
>> the following line
>> "bracht at linux-k22j:~/Desktop/gromacs-3.3.2> grompp
>> bash: grompp: command not found"
>> The installation process told me:
>> "GROMACS is installed under /usr/local/gromacs."
>> And i checked, it is actually there. So, maybe I should do something extra
>> in order to use gromacs, but honestly i haven't got a clue on what to do. I
>> tryed to search on the archives but it seems that no one has ever had a
>> problem like this.
> By default, your Linux system will look for executables in pre-defined PATHs
> (/usr/bin, /usr/local/bin, etc), so you need to tell your computer where to
> find your Gromacs installation.  To see where your computer is searching for
> executables, try 'echo $PATH'
> You would have to specify a PATH for Gromacs in your .bashrc file like:
> PATH=$PATH:/usr/local/gromacs/bin
> Then try 'which grompp'

This is all true, but the best solution can be found here 


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