Figure 12
From: Development of scalable and generalizable machine learned force field for polymers
(a) Comparative Analysis of Torsion Angle Distributions: This figure presents a comparison of the torsion angle distribution from the OCCO dihedral of the backbone in the 100-mer chain, utilizing the last 500 frames obtained from both QRNN and OPLS4 simulations; (b) Radius of Gyration (Rg) Distribution of Chains: This figure shows the Rg of first chain from 100-mer system simulation using OPLS4 and QRNN methods; (c) Radial Distribution Function (RDF) Assessment of O–H Interactions: This figure illustrates RDF plots characterizing the interactions between O–H pairs in simulations conducted with both the QRNN and OPLS4 methods.
