Mauro Puppett wrote:
Dear all,
I was running grompp with a symple phenol and I get this error message
Fatal error:
[ file "/usr/share/gromacs/top/spc.itp", line 41 ]:
Atom index (1) in settles out of bounds (1-0)
I didn't make any change in spc.itp file so that sounds a bit strange.
Does anyone have an idea of what might be wrong?
I guess you #included it in an inappropriate spot.
http://wiki.gromacs.org/index.php/topology_file
Mark
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