VMD-L Mailing List

From: Shantipriya Tenneti (dl_poly_shanti_at_lycos.com)
Date: Mon Sep 08 2003 - 11:26:39 CDT

Hi,
  
    This is a general question I am asking & not entirely related to VMD.
   I have modelled some polymer chains in DL_POLY.
I am curious as to how one could have molecules in between two continuum slabs[sheets]. I was under the impression that while modeling the polymers in atomic
& molecular level, even a slab needs to be modeled as a group of atoms & have them frozen so that they move as a whole depicting a slab when applying MD.

But freezing the sheet atoms might not give the effective results, also it leads to having a lot of atoms altogether taking a lot of time while running the simulations.

In one of the papers I have learnt that intercalation has been done,with molecules passing inbetween & intercalating the sheets.

Could anyone please educate me about this?

I would really appreciate it.
Thanks
Shanti

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