rick@tripos.com (Rick Moll) (10/31/90)
I'm currently working on the design of a system that maps multi-dimensional
surfaces into a discrete representation. In particular, it is mapping
the energy surface of a polymer's repeat-unit into a rotational state
representation (RIS). For those without a chemistry background I'm
essentially attempting to represent a surface as a discrete representation
by breaking the surface up into states. By finding "features" of the
surface, in this case the minima of the surface (more or less), I then map
these "features" into states. I start by making a trivial state represen-
tation and then collapse these trivial states into a larger ones. The
final result of this mapping is then feed into a RIS property calculation
system. The state mapping is thus used to predict the physical properties
of polymers, using a statistical tool called RIS. I have had a fair amount
of success with my ad-hoc pattern matching approach. But, I am interested
in knowing if there is some well know algorithms that may be of use to me.
Thanks,
Rick Moll
uunet!tripos!rick