EFFICIENT METHODS FOR MULTIBODY SIMULATIONS

摘要

A fast and generally-applicable method to calculate an internal coordinate Jacobian at quadratic (order N2 where N is the number of internal coordinates) cost, which can be used to dramatically speed up molecular modeling methods. In one embodiment, the present invention provides methods and algorithms useful for converting a Cartesian Hessian into a Torsion Jacobian without limitation to pair-potential energy terms, and for performing such calculation with highly-efficient usage of computer memory. Such methods and algorithms can do the conversion in computation time quadratic in the number of internal coordinates used to model any multibody system, e.g., a molecular system. In a related embodiment, the present invention provides methods and algorithms useful for computing the stiffness matrix without limitation to pair-potential energy terms, and for performing such calculation with highly-efficient usage of computer memory.