Hi João, I don't remember EM runs ever producing .xtc files, maybe to prevent people to use them when "grompp'ing" in the next step. (they're at much lower precision)
Anyway, that would be nice in case you want to see what's going on during EM. On Fri, Jan 7, 2011 at 7:02 PM, João Rodrigues <anar...@gmail.com> wrote: > Hello all, > > I'm trying to run energy minimization on my system (protein complex). Since > it's a bit big (produces 2GB of trr files using l-bfgs) I'm trying to > supress most of this output and replace the trr file with an xtc file. > > I'm using these options in my mdp file (output related): > > nstxout = 0 > nstvout = 0 > nstfout = 0 > nstcalcenergy = 0 > nstlog = 0 > nstenergy = 0 > nstxtcout = 10 > xtc-precision = 1000 > > Still, I get no xtc file (even if I explicitly run mdrun with the -x > option) and I still get a large trr file. > > Am I doing something wrong? > > Best! > > João Rodrigues > > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- Diego Enry B. Gomes Laboratório de Modelagem e Dinamica Molecular Universidade Federal do Rio de Janeiro - Brasil.
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