[gmx-users] dipole moment of water using TIP3P model
s.neelima531 at gmail.com
Thu May 9 12:54:45 CEST 2019
It is known that electric dipole moment of a water monomer is
experimentally 1.85 D and using the TIP3P model it's supposed to be 2.35D.
I am using the TIP3P model for a water-based simulation in Gromacs 5.1.5.
After applying sinusoidal electric fields in the Y axis, the norm of the
dipole vector per water molecule using *gmx dipoles* is closer to 1.85 D
and nowhere near 2.35D. My simulations are for 300K and 1 atm.
Can anyone guess why the discrepancy? Is it because 2.35D is for a water
monomer and my system has quite a large number of them(in the order of ten
thousands)? But literature suggests that presence of water molecules should
enhance the dipole moment. Or is 2.35D calculated under a different
If you could suggest me suitable references that might clarify this issue,
please let me know.
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