VMD-L Mailing List

From: Subbarao Kanchi (ksubbu85_at_gmail.com)
Date: Wed Jan 09 2019 - 02:30:46 CST

Dear Norman,

Thank you very much for the reply. My intention is the calculation of the
in-plane g(r) of the first hydration layer on the curved surface in order
to calculate the structure factor. yes, If it just density of the layer,
the shortest distance from the surface is sufficient.
I want to transform the coordinates on to a plane from the curvedly
equilibrated water layer. So that I could estimate the estimate the correct
interparticle distance in order to get correct g(r).

Best
Subbarao Kanchi

On Wed, Jan 9, 2019 at 2:13 AM Norman Geist <norman.geist_at_uni-greifswald.de>
wrote:

> Hi Subbaro,
>
>
>
> assuming that this relaxation is done after less than one nanosecond, why
> don’t you just equilibrate new water on the flat surface? Maybe you can
> give some more detail on what you actually want to do. If you basically
> want to analyse some kind of water density along the curved surface, this
> is somewhat easy using the shortest-distance principle and some TCL code,
> which will allow to follow any shaped body’s surfaces.
>
>
>
> Best
>
> Norman Geist
>
>
>
> *Von:* owner-vmd-l_at_ks.uiuc.edu [mailto:owner-vmd-l_at_ks.uiuc.edu] *Im
> Auftrag von *Subbarao Kanchi
> *Gesendet:* Mittwoch, 9. Januar 2019 01:01
> *An:* vmd-l_at_ks.uiuc.edu
> *Betreff:* vmd-l: regarding the coordinate transformation on a curved
> surface to plane surface
>
>
>
> Dear VMD users,
>
>
>
> I have equilibrated water on a curved surface. Now, I want to transfer the
> equilibrated water coordinates onto a plane/flat surface to compute the
> structural property (in-plane g(r)) of different hydration layers. I would
> really appreciate any suggestions in order to get the correct
> transformation of coordinates.
>
>
>
> Thanks
>
> Subbarao Kanchi
>
>
>
>
>