Root-mean-squared deviation for 7-AIH+ (cc-pVDZ)
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资源简介：
This dataset contains the <i>root-mean-squared deviation</i> (RMSD) calculated between the geometries collected from each frame of the NAMD simulation and the equilibrium geometries at the minimum of each surface state (S0, S1, S2 and S3). Before calculating the RMSD, the Kabsch algorithm is applied to find the best alignment for each pair of molecular geometries.
创建时间：
2022-01-29
