[gmx-users] using the correct .rtp files
barrett at biop.ox.ac.uk
Thu Jun 19 17:45:01 CEST 2003
What do you make of the experience I described in the background that
shows the GMXDATA variable does not seem to work.
>setenv GMXDATA directory_name
>where directory_name = old /share directory from previous gmx installation.
>David Bostick Office: 262 Venable Hall
>Dept. of Physics and Astronomy Phone: (919)962-0165
>Program in Molecular and Cellular Biophysics
>CB #3255 Phillips Hall dbostick at physics.unc.edu
>Chapel Hill, NC 27599 http://www.unc.edu/~dbostick
>On Thu, 19 Jun 2003, Paul Barrett wrote:
>> 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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