[gmx-users] Hydrogens moving inside ring?

Joanna Bailey jb370 at cam.ac.uk
Tue Sep 16 16:00:02 CEST 2003


I am running a molecule which includes a triazine ring, where two of the 
nitrogens have hydrogens and two of the carbons are part of carbonyl 
groups.  When I run the energy minimisation, which converges, the hydrogens 
end up inside the ring with the ring remaining flat. Obviously there is 
something very wrong, I have checked the dihedrals both improper and proper 
and the bond angles, all seems fine. Is there anything else anyone could 
suggest could be the problem? Thank you.

Jo



More information about the gromacs.org_gmx-users mailing list