[gmx-users] gmx_dipoles Mtot and aver difference

[Raag Saluja]

I gave the following commands:

gmx_mpi trjconv -s md.tpr -f md.xtc -o md_noPBC.xtc -pbc mol -center (I
first selected 0 and then 1, like in the lysoyme tutorial).


gmx_mpi dipoles -f md_noPBC.xtc -s md.tpr


Despite that, I am getting opposite values in Mtot and aver. By re-center
do you mean something other than that?


Looking forward to your kind help, please!!


Regards,

Raag