Polymers

PEO polymers in water

Details: 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.gro

peo36.mdp

peo36.top

PSS and PDADMA polyelectrolytes

Details: Last Updated: Monday, 04 January 2016 10:23

(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