GFN2-xTB 与 Boltzmann 构象占比和性质
使用电子能量 Boltzmann 权重与 GFN2-xTB 性质比较采样构象。
Compare a saved conformer ensemble using electronic-energy Boltzmann weights at a selected temperature. GFN2-xTB properties include atomic charges, dipole magnitude and HOMO/LUMO energies for individual conformers; compare weighted properties across the ensemble.
Method references: GFN2-xTB method · tblite