[gmx-users] charge group number

Chetan Mahajan chetanvm10 at gmail.com
Wed Mar 5 11:25:56 CET 2014

Hi All

I am just learning how to assign charge group number. For TiO2 slab,
 amber2gromacs tool (acpype) I used assigns cgnr increasing consecutively
from Ti atoms followed by oxygen atoms. Clearly charge group here ( either
Ti or O) does not have zero charge. Can anyone throw light on why cgnr
should be like this (individual atoms) here?

Also in formate anion, should I have charge groups (charge in the bracket)

charge group 1 : C (0.9) and O (-0.88) together
charge group 2 : O (-0.88)
charge group 3: H (-0.147)

Thanks in advance,


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