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.
