[gmx-users] gmx_dipoles Mtot and aver difference

Raag Saluja saluja.raag at gmail.com
Sat Aug 25 13:51:19 CEST 2018


I had written earlier that I wanted to compare the dipole moments of a few
proteins and that the Mtot and Aver files were giving me diametrically
opposite results. The proteins with the highest dipole moments according to
Mtot were the ones with the lowest dipole moments according to aver and
vice-versa. I had asked what the difference was between the two files and
why I was getting such results.

David had very kindly replied that I should center the protein and had
asked whether my proteins were neutral.

I did use genion and -neutral command to neutralise the system. I  had also
centered the protein. Still I get this result.

Looking forward to your kind help!

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