Molecular modeling system and molecular modeling method

摘要

In the modeling of intermolecular interactions and heterogeneous intermolecular interactions, the problem of poor potential potential for a particular intermolecular interaction is inferior to that of potential functional or potential parameters. To overcome this problem, the molecular modeling system and the molecular modeling method of the invention are molecular dynamics (MD) tools using a new potential for heterogeneous intermolecular interactions, and a new fast self-tuning method Molecular modeling (mm) tools, new molecular potential generators (MPG) tools, and molecular modeling expert database tools. The problem of the functional parameter of the particular interaction is not known, and the optimization of the known potential functional function is knownThe problem that the calculation cost is large and the problem of selecting the initial value of the optimization procedure are overcome.