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

Claim 2:
3. The potential energy surface scanning method for molecular conformational space analysis according claim 2, wherein in the QM coupling judgment: for the given molecule with adjacent dihedral angles by a spacing such as x°, then the QM energies are calculated by 4 conformers, (φ1, φ2), (φ1+x, φ2), (φ1, φ2+x), (φ1+x, φ2+x), if ideally coupled, E(φ1+x, φ2+x)=E(φ1, φ2+x)+E(φ1+x, φ2)−E(φ1, φ2); take a difference between an ideal value and an actual calculated value of E(φ1+x, φ2+x) as a standard, set a cutoff value, and judge whether the adjacent dihedral angles are coupled.