http://www.sklogwiki.org/SklogWiki/api.php?action=feedcontributions&user=Adenicola&feedformat=atomSklogWiki - User contributions [en]2024-03-29T15:44:47ZUser contributionsMediaWiki 1.41.0http://www.sklogwiki.org/SklogWiki/index.php?title=OCCAM&diff=20562OCCAM2022-04-07T15:34:20Z<p>Adenicola: /* References */</p>
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<div>Beside ordinary [[Coarse graining |coarse-grained]] models, '''OCCAM MD''' code is able to perform hybrid Particle-Field (hPF) [[Molecular dynamics | molecular dynamics]] (MD) simulations.<br />
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.<br />
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==References==<br />
<references/><br />
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] <br />
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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]<br />
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==External links==<br />
*[https://sites.google.com/view/occammd/home?authuser=0 OCCAM home page]<br />
[[Category: Materials modelling and computer simulation codes]]</div>Adenicolahttp://www.sklogwiki.org/SklogWiki/index.php?title=OCCAM&diff=20561OCCAM2022-04-07T15:29:09Z<p>Adenicola: /* References */</p>
<hr />
<div>Beside ordinary [[Coarse graining |coarse-grained]] models, '''OCCAM MD''' code is able to perform hybrid Particle-Field (hPF) [[Molecular dynamics | molecular dynamics]] (MD) simulations.<br />
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.<br />
<br />
==References==<br />
<references/><br />
1. Milano G., Kawakatsu T., J. Chem. Phys. 130, 214106 (2009); doi: [[10.1063/1.3142103]]<br />
2.<br />
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==External links==<br />
*[https://sites.google.com/view/occammd/home?authuser=0 OCCAM home page]<br />
[[Category: Materials modelling and computer simulation codes]]</div>Adenicolahttp://www.sklogwiki.org/SklogWiki/index.php?title=OCCAM&diff=20560OCCAM2022-04-07T15:23:29Z<p>Adenicola: </p>
<hr />
<div>Beside ordinary [[Coarse graining |coarse-grained]] models, '''OCCAM MD''' code is able to perform hybrid Particle-Field (hPF) [[Molecular dynamics | molecular dynamics]] (MD) simulations.<br />
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.<br />
<br />
==References==<br />
<references/><br />
==External links==<br />
*[https://sites.google.com/view/occammd/home?authuser=0 OCCAM home page]<br />
[[Category: Materials modelling and computer simulation codes]]</div>Adenicolahttp://www.sklogwiki.org/SklogWiki/index.php?title=OCCAM&diff=20559OCCAM2022-04-07T15:20:38Z<p>Adenicola: /* External links */</p>
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<div>'''OCCAM''' is a program for [[Molecular dynamics | molecular dynamics]] [[Computer simulation techniques |simulations]]. The code is suitable for molecular simulations and, in particular, for [[Coarse graining |coarse-grained]] models. <br />
==References==<br />
<references/><br />
==External links==<br />
*[https://sites.google.com/view/occammd/home?authuser=0 OCCAM home page]<br />
[[Category: Materials modelling and computer simulation codes]]</div>Adenicola