VMD-L Mailing List

From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Wed Jan 09 2019 - 02:13:09 CST

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