Molecular area of adsorbates
- From: Gurp <gurp $#at#$ pml.tno.nl>
- Subject: Molecular area of adsorbates
- Date: Wed, 5 Aug 1998 17:00:48 +0200
Dear Netters,
We are looking for a program that calculates the area of a molecule,
which is projected on a surface. The practical background is the
following: consider molecules that are adsorbed on a surface. What is
the average area they occupy on that surface ? This depends of course on
how a particular molecule adsorbs on a surface, i.e. its orientation
relative to the surface. As a first estimate one may take the average of
a certain number of projections (or cross sectional areas). Does anyone
know of a program that calculates such projected surfaces from a MOL,
XYZ, PDB or QUANTA MSF file input, or, even better, a program which also
takes into account the preferred orientations of a molecule on a surface
?
I will summarize your reactions.
Thanx,
Ronald A. van Gurp
Prins Maurits Laboratory TNO
P.O. Box 45
2280 AA Rijswijk
The Netherlands