[gmx-users] SOLVED: using the correct rtp files

Oliver Beckstein oliver at biop.ox.ac.uk
Thu Jun 19 19:42:00 CEST 2003

Hi all,

just for archival purposes Paul Barrett and I would like to notify of how
we solved his problem (setting GMXDATA did not have pdb2gmx use his local
versions of rtp files etc, Gromacs v3.1.4). 

We looked at the source and found that pdb2gmx reads database files by
(eventually) using low_libfn() (from futil.c). There we find hardcoded
GMXLIB to be the environment variable to be consulted. Somehow we had 
expected this to be GMXDATA. (Actually, wasn't there a variable of that 
name in version 2.0?).

In any case, setting 'setenv GMXLIB $GMXDATA/top' in a personalised
GMXRC.csh fixed it.

Best wishes,
Paul Barret and Oliver

Oliver Beckstein * oliver at bioch.ox.ac.uk

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