[gmx-users] Fwd: Frequency dependent dielectric of water
Bharat Sharma
bharatsolbridge at gmail.com
Mon Jan 5 20:56:09 CET 2015
Hello Experts,
I am interested to calculate frequency dependent dielectric constant. I
prepared a dipcorr.xvg file and used g_dielectric function of gromacs to
calculate frequency dependent dielectric of water.
I used this command.
*g_dielectric_mpi -f dipcorr.xvg -eps0 95 -epsRF 1 -ffn exp_exp -bfit 0.005
-eint 0.005 -fft*
My model gives static dielectric of value 95.
However the problem is the intersection of real and imaginary dielectric is
around 500 GHz which is not very realistic. The real value is around 10 GHz.
I am wonder if I am doing something wrong on my command. Any suggestions
are appreciated.
Thank you.
Bharat
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