A Mori-Zwanzig Dissipative Particle Dynamics Approach for Anisotropic Coarse Grained Molecular Dynamics

KC Chan and Z Li and W Wenzel, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023).

DOI: 10.1021/acs.jctc.2c00960

Coarse grained (CG) molecular dynamics simulations are widely used to accelerate atomistic simulations but generally lack a formalism to preserve the dynamics of the system. For spherical particles, the Mori- Zwanzig approach, while computationally complex, has ameliorated this problem. Here we present an anisotropic dissipative particle dynamics (ADPD) model as an extension of this approach, which accounts for the anisotropy for both conservative and nonconservative interactions. For a simple anisotropic system we parametrize the coarse grained force field representing ellipsoidal CG particles from the full-atomistic simulation. To represent the anisotropy of the system, both the conservative and dissipative terms are approximated using the Gay- Berne (GB) functional forms via a force-matching approach. We compare our model with other CG models and demonstrate that it yields better results in both static and dynamical properties. The inclusion of the anisotropic nonconservative force preserves the microscopic dynamical details, and hence the dynamical properties, such as diffusivity, can be better reproduced by the aspherical model. By generalizing the isotropic DPD model, this framework is effective and promising for the development of the CG model for polymers, macromolecules, and biological systems.

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