Maria C. Lesniewski | Searcharxiv

arXiv2026

Progress toward a better BOCS: Systematic coarse-graining with local density potentials

We describe version 5.0 of the Bottom-up Open-source Coarse-graining Software (BOCS) package. BOCS employs the force-matching variational principle to parameterize potentials for coarse-grained (CG) models directly from atomically detailed simulations. BOCS version 5.0 significantly extends previous versions by treating potentials that depend upon the local density (LD) around each particle, as well as potentials that depend upon the square gradient (SG) of this local density. We also describe a new package, PKG-BOCS, for simulating these potentials in LAMMPS. This software treats complex molecular topologies and provides considerable flexibility for defining the local density, as well as the LD and SG potentials. We present numerical calculations that provide physical insight into these potentials and demonstrate the accuracy of our implementation. Finally, we demonstrate that LD potentials can significantly improve the structural fidelity, thermodynamic properties, and transferability of CG models for water.

cond-mat.soft↗

arXiv2025

Accurate coarse-graining of small organic molecules in melts and thin films using density-dependent potentials

Conjugated organic molecules play a central role in a wide range of optoelectronic devices, including organic light-emitting diodes, organic field-effect transistors, and organic solar cells. A major bottleneck in the computational design of these materials is the discrepancy between simulation and experimental time and length scales. Coarse-graining (CG) offers a promising solution to bridge this gap by reducing redundant degrees of freedom and smoothing the potential energy landscape, thereby significantly accelerating molecular dynamics simulations. However, standard CG models are typically parameterized from homogeneous bulk simulations and assume density-independent effective interactions. As a consequence, they often fail to replicate inhomogeneous systems, such as (free-standing) thin films, due to an incorrect representation of liquid-vacuum interfacial properties. In this work, we develop a CG parametrization strategy that incorporates local-density-dependent potentials to capture material heterogeneities. We evaluate the methodology by simulating free-standing films and comparing interfacial orientational order parameters between all-atom and CG simulations. The resulting CG models accurately reproduce bulk densities and radial distribution functions as well as molecular orientations at the liquid-vacuum interface. This work paves the way for reliable, computation-driven predictions of atomically resolved interfacial ordering in organic molecular systems.

cond-mat.soft↗