[gmx-users] (NEW USER) Determining Complex Dielectric property of a solid state system

[David van der Spoel]

Den 2020-04-15 kl. 13:30, skrev Tahsin Ashraf Khan:
> Hi All
> Hope everyone is doing well. I'm Tahsin, currently doing a Master of
> Engineering in Electronics at Macquarie University, Sydney, Australia. I
> would like to request everyone here to shed some light regarding a research
> I'm currently involved in. We are trying to develop a method of determining
> the Complex Dielectric property of solid sate systems through MD
> simulations. We've chosen the GROMACS software package to do that.
> Similar works have been done before but all of them involved solution-based
> systems. To be honest, It's been just 2 months that I'm trying to learn MD
> simulations so I'm not at all well versed in the capabilities of GROMACS.
> Have a nice day.
> Best Regards
> Tahsin
> 
Have you done your simulations and run gmx dipoles to analyze? And then 
gmx dielectric on the output of that?
Please report back when you have, this is a bit tricky business though.
You may check my old paper, however it is not entirely correct since 
trying to extract the dielectric constant at infinite frequency from a 
non-polarizable ff is not possible.
https://aip.scitation.org/doi/abs/10.1063/1.476482

-- 
David van der Spoel, Ph.D.,
Professor of Biology
Uppsala University.
http://virtualchemistry.org