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. 2021 Jan 19;12:442. doi: 10.1038/s41467-020-20212-1

Fig. 2. Classical (MD) and path integral molecular dynamics (PIMD) simulations at room temperature of aspirin described by the sGDML@CCSD molecular force field.

Fig. 2

The plots are projections of the dynamics to the two main degrees of freedom of aspirin: carboxyl and ester dihedral angles. Structures of three relevant molecular configurations are shown: a global minimum and b, c two of the lowest local minima.