[gmx-users] mdrun rerun no forces
Sebastian
sebastian.buchenberg at physik.uni-freiburg.de
Tue Jul 5 19:36:46 CEST 2016
Hi,
I try to use the mdrun -rerun option to obtain the internal protein
forces on each atom.
First I used
tpbconv -s old.tpr -o new.tpr -f old.trr -n index.ndx -time -1
to obtain the protein only .tpr file which I want to use for the rerun.
In the next step I perform the rerun using:
mdrun -s new.tpr -o new.trr -rerun old.xtc
When I use now
trjconv -f new.trr -o new.gro -s new.tpr -force
to check if there are any forces I find only 0.0000 forces.
What I am doing wrong here?
Best,
Basti
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