Dear all,
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.
I’ve used the following command to calculate the dipole and time-correlation:
trajin so3sq_choline_geranate-prod-imaged.crd
vector v3 dipole out CAGE-dipole.dat :U01,U03
timecorr vec1 v3 out tcorr-CAGE-dipole.dat order 1 tstep 20 tcorr 120000 norm
go
The method worked well for a water-based system, where I found an autocorrelation time of 50 ps. Is this approach appropriate for an ionic liquid?
Thanks for your help!
Best,
Senal Liyanage
Doctoral Student
Department of Chemistry
Mississippi State, MS 39762-9573
662.694.9005
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Received on Thu Dec 12 2024 - 21:30:02 PST
