[gmx-users] Dihedral restraints

[STEVENAZZI ANDREA]

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?

Thanks

Best regards

Andrea

 

 

 

Andrea Stevenazzi

Medicinal & Computer Chemistry

Italfarmaco Research Centre

Italfarmaco SpA

Via dei Lavoratori 54

20092 Cinisello Balsamo

Milan

E-mail: a.stevenazzi at italfarmaco.com

Tel: +39-02-64433097

 

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