Patent ID: 11894108
Assignee: SHENZHEN JINGTAI TECHNOLOGY CO., LTD.
Field: Computer technology (Electrical engineering)
Classification: CPC G | IPC G

Claim 18:
19. A potential energy surface scanning method for the analysis of molecular conformational space, implemented by a processor, comprising:
judging whether adjacent dihedral angles of a given molecule are coupled;
if it is judged that adjacent dihedral angles of a given molecule are not coupled, performing an one-dimensional potential energy surface scan;
if it is judged that adjacent dihedral angles of a given molecule are coupled, calculating a coverage of extreme points on a two-dimensional potential energy surface by a combination of extreme points obtained by scanning individual one-dimensional potential energy surfaces of the two dihedral angles, determining a corresponding scan method based on the calculated coverage from a plurality of potential energy surface scan methods, and performing the corresponding scan method.