On Fri, Dec 13, 2024, Delwakkada Liyanage, Senal Dinuka via AMBER wrote:
>
>I used CPPTRAJ to calculate the dipole moment vector for solvent residues
>in an ionic liquid system. The solvent is charged, and I am aware of the
>warning in the manual that the dipole vector may not be well-defined for
>non-neutral systems.
The dipole moment of a charged system depends on the origin that is chosen.
But if the same origin is always chosen, then the time-dependence might make
sense. A combination of literature search (what have other people studying
ionic liquids done?) and experimentation should help.
...good luck...dac
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Received on Sat Dec 14 2024 - 08:00:03 PST
