A general simulation method for computing conformational properties of single polymer chains

Rotational isomeric state (RIS) theory is the standard method for computing the conformational statistics of polymer chains. It applies to chains under theta conditions, either in the melt or in theta solution. RIS statistical weights can also be used in a Monte Carlo scheme for generating independent chain conformations with the correct statistics. One practical drawback of RIS methods is that statistical weights must be derived before any chain properties can be calculated. This can be tedious for all but relatively simple chains. Here, an efficient method is presented for computing the properties of theta chains without the intermediate step of deriving statistical weights. The method-'RIS' Metropolis Monte Carlo (RMMC) simulation-allows computation of the same type of properties as does RIS theory. It shares certain approximations with RIS theory but is not, strictly speaking, a rotational isomeric state method, as it allows bond torsion angles to vary continuously. (C) 1998 Elsevier Science Ltd. All rights reserved.