MOLECULAR-DYNAMICS SIMULATIONS OF POLYMERS - METHODS FOR OPTIMAL FORTRAN PROGRAMMING

The structure of the general classical trajectory FORTRAN code is discussed for use in molecular dynamics simulations of polymer processes. Substantial reductions in the number of mathematical operations in the code are achieved by using statement functions, modifying the ususal chain rule derivatives, applying appropriate vector identities, and using closure relationships among the required derivatives of the potential. Copyright © 1990 John Wiley & Sons, Inc.