[gmx-users] Teethering/ Fatal error when using posre

David van der Spoel spoel at xray.bmc.uu.se
Thu May 19 14:30:39 CEST 2005

On Thu, 2005-05-19 at 12:40 +0100, Joanne Hanna wrote:
> Hi 
> I am getting this error when trying to grompp my files:
> Fatal error: [ file "posre_lig.itp", line 5 ]:
> Atom index (5214) in position_restraints out of bounds (1-20)
> I do not know what this means or how to fix it, i have generated my posre files for my protein and three ligands using genpr. these are defined in the *.top files by using an ifdef statement and in the *.mdp i have defined -DPOSRES.
your include statement for posres is in the wrong molecule definition.
not in the protein but in some other 20 atom molecule.

chpater 5 in the manual.
> can anybody help point me in the right direction?
> Thanks
> Jo
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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