[gmx-users] XTC file not being created, while TRR file is
diego.enry at gmail.com
Fri Jan 7 19:12:41 CET 2011
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
On Fri, Jan 7, 2011 at 7:02 PM, João Rodrigues <anaryin at 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?
> João Rodrigues
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Diego Enry B. Gomes
Laboratório de Modelagem e Dinamica Molecular
Universidade Federal do Rio de Janeiro - Brasil.
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