Thermally induced phase transition in helical comblike poly(β‐peptide)s: An atomistic simulation

Atomistic Monte Carlo (MC) simulations have been used to study a thermally induced phase transition in poly(α‐octadecyl‐β,L‐aspartate). Simulations were performed by using the parallelized version of Configurational Bias MC algorithm adapted to study comblike polymers. A total of 1.15 · 106 steps were carried out for a molecular system constituted by 6240 atoms/pseudoatoms. Results were consistent with available experimental observations. The limitations of atomistic simulations to study large length‐scale phenomena are discussed. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 770–778, 2003