Niranjan R Govind

US Patent:

20030236655, Dec 25, 2003

Filed:

Jun 24, 2002

Appl. No.:

10/180957

Inventors:

Niranjan Govind - San Diego CA, US
Robert King-Smith - San Diego CA, US
George Fitzgerald - Carlsbad CA, US

International Classification:

G06G007/48
G06G007/58
G06F019/00
G01N033/48
G01N033/50

US Classification:

703/012000

Abstract:

A method of estimating transition state energies includes minimizing a sum involving computed atomic coordinates and interatomic distances. For periodic systems, terms of the sum are weighted according to the unit cell in which different atoms reside. For these periodic systems, the sum may be truncated by not including terms corresponding to atom pairs which have a separation distance which is greater than a threshold amount.