VALIDATION OF MOLECULAR-DYNAMICS SIMULATION

How the results obtained by computer simulation of molecular systems c an be validated is considered. The overall quality of the simulated pr operties of a molecular system will depend on (i) the quality of the t heory or model, (ii) the accuracy of the interatomic interaction funct ion or force field, (iii) the degree of sampling, statistics and conve rgence reached in the simulation, (iv) the quality of the simulation s oftware, and (v) how competently the simulation software is used. Thes e five validation issues are discussed and illustrated with examples. Guidelines for different members of the scientific community are formu lated which are aimed at enabling and improving the validation of simu lation results in the literature. (C) 1998 American Institute of Physi cs. [S0021-9606(98)50915-4].