OCCAM: Difference between revisions
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'''OCCAM''' is | Beside ordinary [[Coarse graining |coarse-grained]] models, '''OCCAM MD''' code is able to perform hybrid Particle-Field (hPF) [[Molecular dynamics | 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 graining |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== | ==References== | ||
<references/> | <references/> | ||
1. Milano G., Kawakatsu T.,''Hybrid particle-field molecular dynamics simulations for dense polymer systems'', J. Chem. Phys. 130, 214106 (2009); doi: [http://aip.scitation.org/doi/10.1063/1.3142103 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: [http://doi.wiley.com/10.1002/jcc.22883 10.1002/jcc.22883] | |||
==External links== | ==External links== | ||
*[https:// | *[https://sites.google.com/view/occammd/home?authuser=0 OCCAM home page] | ||
[[Category: Materials modelling and computer simulation codes]] | [[Category: Materials modelling and computer simulation codes]] | ||
Latest revision as of 16:34, 7 April 2022
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