Molecular free energy calculation method and device, molecular stability analysis method and device, equipment and storage medium

• Main Authors: PENG CHUNWANG, ZHOU TIAN, SUN GUANGXU, FANG LIWEN
• Format: Patent
• Language: Chinese; English
• Published: 15.03.2022
• Subjects: INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS; PHYSICS

The invention relates to a molecular free energy calculation method and device, a molecular stability analysis method and device, electronic equipment and a storage medium. The method comprises the following steps: performing energy minimization treatment on molecules to be detected; under an isothermal isobaric system, when the to-be-measured molecule is in an equilibrium state at a preset temperature, calculating the vibration frequency of the to-be-measured molecule in each coordinate direction; calculating potential energy and volume of the molecules to be measured; and determining a change curve of the free energy of the to-be-measured molecule at the preset temperature along with the volume based on the vibration frequency and the potential energy and the volume of the to-be-measured molecule. According to the embodiment of the invention, the free energy of the molecular crystal can be accurately calculated for the molecular crystal with a large number of atoms, a large number of flexible angles and ani