Title:
効率的な多体シミュレーション方法
Document Type and Number:
Japanese Patent JP2007516508
Kind Code:
A
Abstract:
A fast and generally-applicable method to calculate an internal coordinate Jacobian at quadratic (order N<2 >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.
Inventors:
Lausanne Tar, Dan Yi.
Mesh cut, Shea Bush N.
Mesh cut, Shea Bush N.
Application Number:
JP2006533660A
Publication Date:
June 21, 2007
Filing Date:
June 09, 2004
Export Citation:
Assignee:
Lucas Pharmaceuticals, Inc.
International Classes:
G06F17/50; C12Q1/68; G01N33/48; G01N33/50; G06F19/00; G06G
Attorney, Agent or Firm:
Hidesaku Yamamoto
Takaaki Yasumura
Natsuki Morishita
Takaaki Yasumura
Natsuki Morishita