[gmx-users] using the correct .rtp files

Paul Barrett barrett at biop.ox.ac.uk
Thu Jun 19 17:36:01 CEST 2003



What is the (environment?) variable I need to change to get a new
installation of GROMACS to use the /top files from a previous
installation. (I may not edit the /top files from the new

i.e. How do I redirect GROMACS to look in my old /top directory for .rtp


I have been using GROMACS for a while successfully.

I now want to run a version of GROMACS owned by another group. By
sourcing the appropriate GMXRC my machine correctly runs using the new
copy of the program

However I want to continue to use the old files from /top , for example
ffGMX43a1.rtp which I have edited.

I thought it would be a case of setenv $GMXDATA to the directory that
contains /top, however this does not work: e.g. pdb2gmx continues to
refer to the /top files in the new installation.

Indeed if I change $GMXDATA to somewhere altogether wrong pdb2gmx
continues to use the /top from the new installation.

I have got it to work by copying the .rtp (etc) files in to the
directory where I am running pdb2gmx but this is not an acceptable long
term solution for me.

How do I redirect GROMACS to look in my old /top directory?

many thanks

Paul Barrett
University of Oxford

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