[gmx-users] I know about improper dihedrals (i.e. gi_1) , etc. Is there a way to keep phenyl rings absolutely flat.

comcon1 at erg.biophys.msu.ru comcon1 at erg.biophys.msu.ru
Thu Jun 3 09:02:20 CEST 2010

> Hi, all,
> I need to keep a molecule absolutely flat. I know about improper
> dihedrals (i.e. gi_1), but it doesn't seem to be enough to keep it
> flat.  It seems to get bent a little bit.  I have a system with a
> phenyl ring and protons and I am trying to run GROMOS 96 ff53a6 force
> field.  I appreciate your ideas.

What is <<absolute flatness>>?? For instance you can set up very-very-very
big thickness constant in the improper definition. But i didn't ever have
such <<thickness>> problem with aromatic compounds.. Show us your itp and
gro, please.

Biophysical department,
Biology faculty,
Moscow State University, Russia.

> Much appreciated,
> Art

More information about the gromacs.org_gmx-users mailing list