Polymers

---

PEO polymers in water

---

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

---

(provided by Jens Smiatek, smiatek@icp.uni-stuttgart.de)

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

Polystyrene

---

(provided by Luca Monticelli)

System composition: 1 polystyrene chain (of 100 monomers), 2652 benzenes.

• polystyrene_benz.gro
• polystyrene_benz.mdp
• polystyrene_benz.top
• martini_v2.1_SP.itp

PEGylated lipids

---

(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

• pegylatedlipid.gro
• pegylatedlipid.mdp
• pegylatedlipid.top

---