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
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