Topographies and Dynamics in Many Dimensions:
Clusters and Protein Models
berry@rainbow.uchicago.edu
Department of Chemistry and the James Franck Institute
The University of Chicago,
Chicago, Illinois 60637, U.S.A.
Efficient computational tools allow us to catalogue the stationary points
and topographies of systems of as many as 12-15 particles, but to interpret
larger systems, we must use statistical methods. Databases whose
elements are sequences of adjacent minima, connected by the saddle points
between them, provide the information to carry out such interpretations.
Generalizations that emerge are these: sawtooth-like topographies appear
to be associated with short-range potentials, with few-particle motions
from one minimum to the next and with easy formation of amorphous structures,
while staircase-like potentials arise from long-range interactions, highly
collective well-to-well motions and strong structure-seeking character,
whether crystallizing or folding. The information about the sequences of
stationary points allows us to construct master equations for the time
evolution of arbitrary distributions on the surface and to determine
optimal temperature programs to approach target distributions of particle
energies and morphologies.