[SMMP] A modern package for simulation of proteins

A Fortran package is presented which provides useful routines for molecular simulation of proteins within the standard geometry model. Highly efficien t algorithms for the calculation of energy and its derivatives are implemen ted. A set of energy minimization routines and modem Monte Carlo algorithms are added. Three different parameter sets are used to calculate the intern al energy: ECEPP/2 potential, ECEPP/3 and the FLEX potential. The solvation energy of the protein can be calculated using the solvent accessible area method. The program is fast and may be successfully exploited even on a sin gle PC. The code is tree and open, and can be easily modified. Hence, the p ackage allows researchers and students in a simple and inexpensive way to b ecome familiar with protein simulation techniques, and is especially suitab le for lecturers teaching molecular simulation. Yet, when exploited on adva nced computers or PC clusters, it is a powerful tool and also valuable for advanced researchers. (C) 2001 Elsevier Science B.V. All rights reserved.