[gmx-users] empty energy file
kobi17 at gmx.de
Wed Jul 5 12:22:08 CEST 2006
I have got a little Problem here. Since I added the option "-t 2nd_equi.trr" to my grompp command to takeover all
velocities from my equillibrated state, my energy file (full.edr) is created, but nothing is written to it any more.
Could anybody tell me what I did wrong?
My runs were aborted without any output from gromacs after approx 10^5 to 10^6 steps.
the commands I used:
grompp -nice 1 -f full -o full -c after_2nd_equi.pdb -p topol.top -n pull.ndx -t 2nd_equi.trr
mdrun -nice 1 -v -s full -e full -o full -x full -c after_full.pdb -g full.log -pi pull.ppa -po pullout.ppa -pd pull.pdo -pn pull.ndx
nstenergy is set to 2500 in the full.mdp file I use for the simulation.
thanks in advance
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