MOLECULAR MODELING SYSTEM AND MOLECULAR MODELING METHOD

摘要

A molecular modeling system and a molecular modeling method comprsing a molecular dynamics (MD) tool using a new potential related to a heterogeneous intermolecular interaction, a molecular modeling (MM) tool carrying out a new fast self-regulating optimization, a new molecular potential generator (MPG) tool, and a molecular modeling expert database tool in order to solve the problems concerning specified intermolecular interactions in modeling homogeneous and heterogeneous intermolecular interactions, such that the accuracy of the potential functional is poor and that either the potential function or the potential parameter is unknown. The above system and method serve to solve the problem that a parameter related to the functional of a specified interaction is unknown, the problem that the cost of calculation for the optimization of a new potential functional is high, and the problem of selection of an initial value of optimization procedures.