Re: CCL:2-dimensional boundary conditions
- From: Bob Funchess <bobf -x- at -x- msi.com>
- Organization: Molecular Simulations Inc.
- Subject: Re: CCL:2-dimensional boundary conditions
- Date: Mon, 6 Oct 1997 22:04:10 GMT
Simon Hogg wrote:
> I have a modelling problem that is crying out for 2-d boundary
> conditions (solvent at surface).
> Unfortunately, my software only has 3-d bondary conditions. Does
> anyone have any coding experience of adjusting the 3-d boundary
> conditions so they only apply over 2 dimensions, leaving the third
> dimension to be modelled (semi-infinitely)
Assuming your software allows you to set cutoff distances, the usual
trick is to use 3D boundary conditions with one of the dimensions set to
some very large value. If the copy in the third dimension is further
away than the cutoff distance, the "layers" won't interact.
Dr. Robert B. Funchess bobf -x- at -x- msi.com
Senior Scientist, Scientific Support Voice (619) 458-9990 x738
Molecular Simulations Inc. FAX (619) 458-0431
9685 Scranton Road
San Diego, CA 92121-3752 http://www.msi.com/