[gmx-users] Re: Calculation of instantaneous dipole moment

[Dr. Vitaly V. G. Chaban]

>
> Dear All
> I want to obtain the instantaneous dipole moment as an output for the
> OH bond in the pure  water molecule  simulation.
> Given the conditions that most of the water models have fixed
> coordinates and charges during the course of simulation
> how can I get the same.Is there any possibility of using polarizable
> water model with flexible charges in GROMACS.
>
> --
> DeepaK Ojha


Crazy! Does your water model have equal partial charges on the oxygen
and hydrogen?


Dr. Vitaly V. Chaban, 430 Hutchison Hall
Dept. Chemistry, University of Rochester
120 Trustee Road, Rochester, NY 14627-0216
THE UNITED STATES OF AMERICA