[gmx-users] Dihedral restraints
A.STEVENAZZI at italfarmaco.com
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?
Medicinal & Computer Chemistry
Italfarmaco Research Centre
Via dei Lavoratori 54
20092 Cinisello Balsamo
E-mail: a.stevenazzi at italfarmaco.com
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users