Fig. 7: Comparison between atomistic and CG simulation statistics for C24H50 with a coarse-grained resolution of 8. | npj Computational Materials

Fig. 7: Comparison between atomistic and CG simulation statistics for C24H50 with a coarse-grained resolution of 8.

From: Coarse-graining auto-encoders for molecular dynamics

Fig. 7

a–c are chain end-to-end distance, bond distance, and inter-chain radial distribution functions, respectively. All of these CG simulation statistics show good agreement with mapped atomistic ground truth. d The mean-squared displacement of the center of mass of the molecule for CG and mapped atomistic trajectories. CG simulations show comparable dynamics to the mapped atomistic kinetics. e Snapshot of the coarse-grained simulation box.

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