Polymer materials are multiscale systems by definition. Already the description of a single
macromolecule involves a multitude of scales, and cooperative processes in polymer …

We develop∂-HylleraasMD (∂-HyMD), a fully end-to-end differentiable molecular dynamics
software based on the Hamiltonian hybrid particle-field formalism, and use it to establish a …

Aqueous ionic solutions are pivotal in various scientific domains due to their natural
prevalence and vital roles in biological and chemical processes. Molecular dynamics has …

Hamiltonian hybrid particle–field molecular dynamics is a computationally efficient method
to study large soft matter systems. In this work, we extend this approach to constant-pressure …

We present HylleraasMD (HyMD), a comprehensive implementation of the recently
proposed Hamiltonian formulation of hybrid particle-field molecular dynamics. The …

We investigate the self-assembly process of a surfactant with inverted polarity in water and
cyclohexane using both all-atom and coarse-grained hybrid particle-field molecular …

Hybrid particle–field molecular dynamics is a molecular simulation strategy, wherein
particles couple to a density field instead of through ordinary pair potentials. Traditionally …

Molecular dynamics (MD) is a computational methodology in which the dynamical behavior
of systems of interacting atoms and molecules is investigated by integrating the …

Hybrid particle–field methods couple coarse-grained particles through a density field-based
intermolecular potential. This allows for large-scale and computationally efficient simulations …