GROMACS version: 2016.1
GROMACS modification: No
Hello everyone,
I’m triying to rerun a trajectory in order to calculate interaction energy between groups.
Please tell me if I did something wrong
I added in the mdp file (md_umbrella.mdp) this line:
energygrps = BEN DUM OTL
then I created the new tpr file (prova-rer.tpr)
gmx grompp -f md_umbrella.mdp -c npt.gro -t npt.cpt -o prova-rer.tpr -n index.ndx
npt.gro and npt.cpt are the files I used for running the simulation I want to rerun, which is called md.*
I then used the new tpr for rerunning the trajectory md.trr:
gmx mdrun -rerun md.trr -deffnm prova-rer
The problem is that I got this error:
Fatal error:
Rerun trajectory frame step 2500000 time 5000.000000 does not contain a box,
while pbc is used
I can’t understand it, because obviously I have a box…
I don’t know if you have some suggestions…
Thank you a lot!
Anna