[gmx-users] using the correct .rtp files
David L. Bostick
dbostick at physics.unc.edu
Thu Jun 19 17:41:01 CEST 2003
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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