Dear David I did check the mailing list archives and could not find anything related to. Moreover, I have experienced some problems with version 3.3 of Gromacs related to PME (see the mailing list archives) and I was forced to install the 3.2.1 version in order to run a simulation. So you are telling me that dihedral restraints can not be set up in the 3.2 version? I beg you pardon if these are stupid questions, but I have started to use Gromacs just 2 weeks ago. Thanks Andrea
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 Thanks manual is a bit outdated.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 > > > > > ------------------------------------------------------------------------ > > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php -- 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 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
