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. Author manuscript; available in PMC: 2022 Jan 11.
Published in final edited form as: Chi J Chem Phys. 2021 Dec 27;34(6):683–694. doi: 10.1063/1674-0068/cjcp2109150

FIG. 4.

FIG. 4

MLIMC simulation of the protein (PDB: 1i2t) in solvent. (a) The red curve is the total energy calculated by implicit-solvent Monte Carlo model, the blue curve is the root mean square deviation of the atomic positions on each Monte Carlo step to the non-protruded one. (b) The red curve is the error of total energies ettl defined by Eq. 22, the blue curve is the same RMSD as the left figure.