[gmx-users] constraint error

Lovika Moudgil lovikamoudgil at gmail.com
Sat May 24 10:48:55 CEST 2014

Hi everyone...

Can any body help me ...As i have an .itp file in which I have defined
constraint and then I am defining this .itp file in my .top file....And
with grompp command I got this error . I think I have defined constraints
on right place. Than why this error ??Where I need to move constraints
??Please help me to understand this ...

Fatal error:
[ file gold_bulk.itp, line 16 ]:
Atom index (2) in constraints out of bounds (1-1).
This probably means that you have inserted topology section "constraints"
in a part belonging to a different molecule than you intended to.
In that case move the "constraints" section to the right molecule.

Thanks and Regards

More information about the gromacs.org_gmx-users mailing list