about Occam MD
Beside ordinary coarse-grained models, OCCAM MD code is able to perform hybrid Particle-Field (hPF) Molecular Dynamics (MD) simulations.
The hPF method combines MD and self-consistend field theory (SCF). The main feature of hPF approach is that the evaluation of the nonbonded forces between particle pairs is replaced by an evaluation of an external potential dependent on the local density. This framework allows to develop coarse-grained models with chemical specificity but at the same time, using an efficient parallelization scheme, opens the possibility to simulate large-scale systems.
Selected Publications
Self-Assembly of Carbon Nanotubes in Polymer Melts: Simulation of Structural and Electrical Behavior by Hybrid Particle-Field Molecular Dynamics, Nanoscale 2016, 8, 15538-15552.
Biomembrane Solubilization Mechanism by Triton X-100: A Computational Study of The Three Stage Model, Phys. Chem. Chem. Phys. 2017, 19, 29780-29794.
Molecular Structure and Multi-Body Interactions in Silica-Polystyrene Nanocomposites, Nanoscale 2018, 10, 21656-21670.
Hybrid particle-field molecular dynamics simulations of charged amphiphiles in aqueous environment, J. Chem. Theory Comput. 2018, 14 (9), pp 4928–4937
Simulation of Self-Heating Process on the Nanoscale:a Multiscale Approach for Molecular Models of Nanocomposite Materials, Nanoscale Advances 2020, 2 (8), pp 3164-3180
Efficient Hybrid Particle-Field Coarse-Grained Model of Polymer Filler Interactions: Multiscale Hierarchical Structure of Carbon Black Particles in Contact with Polyethylene, J. Chem. Theory Comput. 2021, 17, 3, 1755-1770.