[gmx-users] Dihedral restraints

Wed Mar 15 16:25:19 CET 2006

Dear Gromacs Users

I am trying to use Gromacs for the MD of a small modified peptide (just
4 residues with one ethylated) and I would like to set up one dihedral
restraint in the topology file.

I have not found anything useful on the paper manual regarding dihedral
restraints and thought that it might not be possible to set them.

However, analysing the mdout.mdp file I realised that the keyword dihre
(dihedral angle restraints) is actually there and can be turned on.

If that is true, does anybody know the right lines to insert in the
topology file in order to set properly a dihedral restraints?


Best regards





Andrea Stevenazzi

Medicinal & Computer Chemistry

Italfarmaco Research Centre

Italfarmaco SpA

Via dei Lavoratori 54

20092 Cinisello Balsamo


E-mail: a.stevenazzi at italfarmaco.com

Tel: +39-02-64433097


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