[gmx-users] gmx_dipoles Mtot and aver difference

Raag Saluja saluja.raag at gmail.com
Sun Aug 26 06:44:44 CEST 2018

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!!



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