A CONSTRAINED MAXIMUM-ENTROPY METHOD FOR THE INTERPRETATION OF EXPERIMENTAL-DATA - APPLICATION TO THE DERIVATION OF SINGLE-PARTICLE ORIENTATION-CONFORMATION DISTRIBUTIONS FROM THE PARTIALLY AVERAGED NUCLEAR-SPIN DIPOLAR COUPLINGS OF N-ALKANES DISSOLVED IN A LIQUID-CRYSTALLINE SOLVENT

A new method is described of deriving a distribution, P(x), in a set o f variables, x, which is consistent with a set of data, A (x), and whi ch is the least biased modification (maximizes entropy) of a constrain ing distribution, r(x). The method is demonstrated using nuclear spin dipolar couplings obtained for n-alkanes dissolved in, a Liquid crysta lline solvent. The constraining distributions are obtained from comput er simulations of the molecular dynamics. (C) 1996 American Institute of Physics.