[gmx-users] gmx_dipoles Mtot and aver difference
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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