[gmx-users] Hydrogens moving inside ring?
feenstra at chem.vu.nl
Wed Sep 17 10:24:01 CEST 2003
Joanna Bailey wrote:
> 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.
Have you considered that for dihedrals (propers as well as impropers),
'cis' is zero?
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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