Re: CCL:2-dimensional boundary conditions

 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-
 Senior Scientist, Scientific Support      Voice (619) 458-9990 x738
 Molecular Simulations Inc.                FAX   (619) 458-0431
 9685 Scranton Road
 San Diego, CA 92121-3752