VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Sun Sep 29 2013 - 09:31:10 CDT

On Sun, Sep 29, 2013 at 2:26 PM, Hamid <hamid592004m_at_yahoo.com> wrote:
> Dear All User
>
> I need to calculate IR Spectra for My system. my system including water
> spc/e and graphite layer in top and bottom.
>
> I prepare charges.dat ;
> ==================
> #water+graphite walls
> C1 0.0000
> C2 0.0000
> OW -0.8476
> HW 0.4238
> HW 0.4238
> ===================
>
> but spectra is noisy why?

hard to say. most likely bad statistics or molecules being "broken"
through using a wrapped trajectory or both.

 I see in some comment that I need define "wannier
> centers" for charges.dat, what is "wannier centers"?

ever heard about people using a web search engine?

> how define it for my system.

you cannot.

>
> Thanks
> 

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.