PEO polymers in water
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- Last Updated: Thursday, 22 August 2013 09:39
Equilibrated at T=300K, constant pressure P=1 bar.
System size: 56 peo polymers (of 36 monomers), water 13312.
peo36.top
Equilibrated at T=300K, constant pressure P=1 bar.
System size: 56 peo polymers (of 36 monomers), water 13312.
(provided by Jens Smiatek, This email address is being protected from spambots. You need JavaScript enabled to view it.)
Parameter files for PSS, poly(styrene sulfonate), and PDADMA, poly(diallyldimethylammonium), with 30 monomers. Also includes the Martini 2.2P parameter file including polystyrene beads (martini_v2.2P_PS.itp)
parameters-polyelectrolytes.tar.gz
An example application to simulate an equilibrated PSS/PDADMA mixture including ions and water with all necessary parameter files.
example-polyelectrolyte-mixture.tar.gz
Furthermore, a free program to generate topology files for arbitrarily long PSS or PDADMA chains can be found at:
https://github.com/martinvoegele/martini-polyelectrolytes
The corresponding article can be cited as
Coarse-grained simulations of polyelectrolyte complexes: MARTINI models
for poly(styrene sulfonate) and poly(diallyldimethylammonium)
Vögele, Martin and Holm, Christian and Smiatek, Jens
The Journal of Chemical Physics, 143, 243151 (2015),
DOI:http://dx.doi.org/10.1063/1.4937805
(provided by Luca Monticelli)
System composition: 1 polystyrene chain (of 100 monomers), 2652 benzenes.
polystyrene_benz.gropolystyrene_benz.mdp(provided by Hwankyu Lee)
Equilibrated at T=296K, constant pressure P=1 bar.
System size: 10269 DPPC lipids, 231 DPPE-PEG45 lipids, 394844 waters, 231 Na+ ions