OCCAM
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-consistent 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 development coarse-grained models with chemical specificity but at the same time, using an efficient parallelization scheme, opens the possibility to simulate large-scale systems.
References[edit]
1. Milano G., Kawakatsu T.,Hybrid particle-field molecular dynamics simulations for dense polymer systems, J. Chem. Phys. 130, 214106 (2009); doi: 10.1063/1.3142103
2. Zhao Y., De Nicola A., Milano G., Kawakatsu T., Hybrid Particle-Field Molecular Dynamics Simulations: Parallelization and Benchmarks, Journal of Computational Chemistry 33, 868–880 (2012); doi: 10.1002/jcc.22883