Beside ordinary Coarse-Grained models, OCCAM code is able to perform Hybrid Particle-Field (PF) Theoretical Molecular Dynamics simulations. This recent PF technique combines molecular dynamics (MD) and self consistent field theory (SCF). The main feature of the hybrid MD-SCF method is that the evaluation of the non bonded forces between particle pairs is replaced by an evaluation of an external potential 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.

Basic Theory and Implementation

Milano G., Kawakatsu T., Hybrid particle-field molecular dynamics simulations for dense polymer systems, Journal of Chemical Physics2009 doi: 10.1063/1.3142103

Milano G., Kawakatsu T. Pressure calculation in hybrid particle-field simulations, Journal of Chemical Physics2010. doi: 10.1063/1.3506776

Zhu Y., Lu Y., Milano G., Shi A., Sun Z., Hybrid particle-field molecular dynamics simulation for polyelectrolyte systems, Phys. Chem. Chem. Phys, 2016. doi:10.1039/C5CP06856H

Parallel Implementation and Code Description 

Zhao Y., De Nicola A., Kawakatsu T., Milano G. Hybrid Particle-Field Molecular Dynamics Simulations: Parallelization and Benchmarks, Journal of Computational Chemistry2012. doi:10.1002/jcc.22883


Sigbjørn C., Milano G., Cascella M., Hybrid Particle-Field Model for Conformational Dynamics of Peptide, Journal of Chemical Theory and Computation, 2018. doi: 10.1021/acs.jctc.7b01160

Pizzirusso A., De Nicola A., Sevink G. J. A., Correa A., Cascella M., Kawakatsu T., Rocco M., Zhao Y., Celino M., Milano G., Biomembrane Solubilization Mechanism by Triton X-100: A Computational Study of The Three Stage Model, Phys. Chem. Chem. Phys., 2017. doi: 10.1039/C7CP03871B

De Nicola A., Correa A., Milano G., La Manna P., Musto P., Mensitieri  G.  Scherillo G., Local Structure and Dynamics of Water Absorbed in Polyetherimide: A Hydrogen Bonding Anatomy, J. Phys. Chem. B, 2017. doi: 10.1021/acs.jpcb.7b00992

Zhao Y., Byshkin M., Cong Y., Kawakatsu T., Guadagno L., De Nicola A., Yu N., Milano G., Dong B., Self-Assembly of Carbon Nanotubes in Polymer Melts: Simulation of Structural and Electrical Behavior by Hybrid Particle-Field Molecular Dynamics, Nanoscale, 2016. doi: 10.1039/C6NR03304K

De Nicola A., Kawakatsu T., Müller-Plathe F., Milano G., Fast Relaxation of Coarse-Grained Models of Polymer Interphases by Hybrid Particle-Field Molecular Dynamics: Polystyrene-Silica Nanocomposites as an Example, Eur. Phys. J. Spec. Top., 2016. doi: 10.1140/epjst/e2016-60127-0

Zhao Y., Cong Y., Milano G., Yu N., He Y., Cong Y., Yuan Q., Dong B., Self-Assembled Morphologies and Percolation Probability of Mixed Carbon Fillers in the Diblock Copolymer Template: Hybrid Particle-Field Molecular Dynamics Simulation,  J. Phys. Chem. C, 2015. doi: 10.1021/acs.jpcc.5b04491

De Nicola A., Avolio R., Della Monica F., Gentile G., Cocca M., Capacchione C., Errico M. E., Milano G., Rational Design of Nanoparticle/Monomer Interfaces: A Combined Computational and Experimental Study of In Situ Polymerization of Silica Based Nanocomposites, RSC Advances, 2015. doi: 10.1039/C5RA13154E

De Nicola A., Hezaveh S., Zhao Y., Kawakatsu T., Roccatano D., Milano G., Micellar Drug Nanocarriers and Biomembranes: How do they Interact?, Phys. Chem. Chem. Phys, 2014. doi: 10.1039/C3CP54242D

De Nicola A., Kawakatsu T., Rosano C., Celino M., Rocco M., MilanoG., Self Assembly of Triton X-100 in water solutions: A Multiscale Simulation Study Linking Mesoscale to Atomistic Models, Journal of Chemical Theory and Computation, 2015. doi: 10.1021/acs.jctc.5b00485

De Nicola A., Kawakatsu T., Milano G., Generation of Well Relaxed All Atom Models of Large Molecular Weight Polymer Melts: A Hybrid Particle-Continuum Approach Based on Particle-Field Molecular Dynamics Simulations, J. Chem. Theory Comput., 2014. doi: 10.1021/ct500492h

Sarukhanyan E., De Nicola A., Roccatano D., Kawakatsu T., MilanoG., Spontaneous Insertion of Carbon Nanotube Bundles inside Biomembranes: a Hybrid Particle-Field Coarse-Grained Molecular Dynamics Study, Chem. Phys. Lett., 2014. doi: 10.1016/j.cplett.2014.01.057

Milano G., Kawakatsu T., De Nicola A., A hybrid particle-field molecular dynamics approach: a route toward efficient coarse-grained models for biomembranes, Phys. Biol., 2013. doi: 10.1088/1478-3975/10/4/045007 

De Nicola A., Kawakatsu T., Milano G., A Hybrid Particle-Field Coarse-Grained Molecular Model for Pluronics Water Mixtures, Macromol. Chem. Phys., 2013. doi: 10.1002/macp.201300214

De Nicola A., Zhao Y., Kawakatsu T., Roccatano D., Milano G., Validation of a hybrid MD-SCF coarse-grained model for DPPC in non-lamellar phases, Theor. Chem. Acc., 2012. doi: 10.1007/s00214-012-1167-1 

De Nicola A., Zhao Y., Kawakatsu T., Roccatano D., Milano G., Hybrid Particle-Field Coarse-Grained Models for Biological Phospholipids, J. Chem. Theory Comput., 2011. doi: 10.1021/ct200132n