STEVENAZZI ANDREA wrote:
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
manual is a bit outdated. check mailing list archives. it is possible
with 3.3
Best regards
Andrea
Andrea Stevenazzi
Medicinal & Computer Chemistry
Italfarmaco Research Centre
Italfarmaco SpA
Via dei Lavoratori 54
20092 Cinisello Balsamo
Milan
E-mail: [EMAIL PROTECTED] <mailto:[EMAIL PROTECTED]>
Tel: +39-02-64433097
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David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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