[gmx-users] dipole moment of water using TIP3P model
jalemkul at vt.edu
Fri May 10 14:45:49 CEST 2019
On 5/9/19 6:54 AM, Sabreen Farnaz wrote:
> Dear Users,
> 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
> temperature/pressure conditions?
I don't know what your command was or how gmx dipoles might be
calculating this quantity, but it is simply a fact that the dipole
moment of rigid TIP3P is 2.35 D. It can't vary, by definition. You will
not see any difference based on system size because the model is
nonpolarizable - every TIP3P is identical, whether you have one or a
million, so there is no dipole cooperativity.
Justin A. Lemkul, Ph.D.
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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