Method and expert system of molecular mechanics force fields for computer simulation of molecular systems

摘要

A method and system of generating molecular mechanics force fields for computer simulation of molecular systems, including a graphic user interface 101, extensible database 108 containing parameterized force fields, data and molecular models, interfaces to quantum mechanics 102 and molecular mechanics 107 calculations, and a computational engine 105. A force field attributes assigner 205 assigns force field type, functional forms and atom types. A parameter estimator 206 makes initial force field parameters based on the database and a set of mathematical formulas. A fit engine 207 fits complex potential energy surfaces efficiently.