Subject: average structures

From: "Jos� Santiago Duca" <[email-masked]>
Date: Tue, 11 Nov 1997 17:45:36 -0600

Hi CCLers,
I'd like to know which is (are) the criteria to found an average
structure
once a molecular dynamics is run out on a flexible system (for instance,
a
polyethylene chain with 50 ethylene units) starting the MD from
different
seed numbers. If the chain is flexible, a lot of different conformations

of similar energies can be reached depending on their initial random
velocities, after e.g. 50 ps. and keeping the kinetic energy constant.
Is there any "usual" convention about finding an average structure of
this
set of corformations?
I know sometimes the standard deviation of the units' length is used. Do

you have knowledge of any others?
If you have any citation about it (or any comments or whatever), please
let me know.
Thanks a priori,

Jose S. Duca