Monte Carlo study of the phase structure of compact polymer chains

We study the phase behavior of single homopolymers in a simple hydrophobic/hydrophilic off-lattice model with sequence independent local interactions. The specific heat is, not unexpectedly, found to exhibit a pronounced peak well below the collapse temperature, signalling a possible low-temperature phase transition. The system size dependence at this maximum is investigated both with and without the local interactions, using chains with up to 50 monomers. The size dependence is found to be weak. The specific heat itself seems not to diverge. The homopolymer results are compared with those for two nonuniform sequences. Our calculations are performed using the methods of simulated and parallel tempering. The performances of these algorithms are discussed, based on careful tests for a small system. (C) 1999 American Institute of Physics. [S0021-9606(99)51224-5].