[gmx-users] Hydrogens moving inside ring?
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.
More information about the gromacs.org_gmx-users