Soft Matter under Pressure: Pushing Particle-Field Molecular Dynamics to the Isobaric Ensemble.

ABSTRACT: 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 (NPT) simulations. We reformulate the calculation of internal pressure from the density field by taking into account the intrinsic spread of the particles in space, which naturally leads to a direct anisotropy in the pressure tensor. The anisotropic contribution is crucial for reliably describing the physics of systems under pressure, as demonstrated by a series of tests on analytical and monatomic model systems as well as realistic water/lipid biphasic systems. Using Bayesian optimization, we parametrize the field interactions of phospholipids to reproduce the structural properties of their lamellar phases

SUBMITTER: Sen S 

PROVIDER: S-EPMC10091448 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature