Carbon nanoparticles: structures and topologies

C60_and_F16.jpg

Fullerene: atomistic simulations

C60 fullerene topology
C60 fullerene structure (single molecule)
LJ parameters for C60 by Girifalco

Fullerene: MARTINI CG simulations

F16 fullerene topology
MARTINI force field file with bead types for CNP, PEG and PS
F16 fullerene structure (single molecule)
F16 fullerene in octane: structure, topology, solvent force field file, mdp file.

If you use this material, please cite:
[1] A simulation study of fullerene translocation through lipid membranes. J. Wong-ekkabut, S. Baoukina, W. Triampo, I-M.Tang, D. P. Tieleman, L. Monticelli. Nature Nanotechnology (2008), 3, 363-368 (DOI: 10.1038/nnano.2008.130)
and:
[2] On atomistic and coarse-grained models for C60 fullerene. L. Monticelli, J. Chem. Theory Comput. (2012), 8, 1370−1378 (DOI: 10.1021/ct3000102).

Carbon nanotubes: MARTINI CG simulations

Carbon nanotubes: structures
Carbon nanotubes: topologies

If you use this material, please cite:
[1] Interaction of Pristine and Functionalized Carbon Nanotubes with Lipid Membranes. S. Baoukina, L. Monticelli, D.P. Tieleman. J. Phys. Chem. B (2013), 117, 12113-23.
and:
[2] On atomistic and coarse-grained models for C60 fullerene. L. Monticelli, J. Chem. Theory Comput. (2012), 8, 1370−1378 (DOI: 10.1021/ct3000102).



Martini polymers: PEG and polystyrene (PS)

Self-assembly of β-OG–C12E2–water mixtures

Topologies

Topology for PS-100 (A mapping)

Topology for PEG-100

Topologies for non-ionic surfactants with different chain length, CiEj:
C12E2.itp
C12E4.itp
C12E6.itp

Topology for β-octylglucopyranoside:
betaog.itp

Martini v2.1 itp force field file (including all interactions for carbon nanoparticles and polymers):
martini_v2.1_CNP_PEG_PS.itp

Structure files

PS100 in benzene:
PS100_in_BENZ2652.gro
PS100_Amap_benz.top

Small lamellar patch of C12E2 in water:
216xC12E2_water_lamellar.gro
216xC12E2_water_lamellar_top.top

PEG-100 chain in water:
PEG100_water.gro
PEG100_water_top.top

If using our polystyrene topologies, please cite:
Coarse-graining polymers with the MARTINI force-field: polystyrene as a benchmark case. G. Rossi, L. Monticelli, S. R. Puisto, I. Vattulainen, T. Ala-Nissila. Soft Matter (2011), 7, 698-708 (DOI: 10.1039/c0sm00481b)

If using our PEG topologies, please cite:
A Coarse-Grained MARTINI Model of Polyethylene Glycol and of Polyoxyethylene Alkyl Ether Surfactants, G. Rossi, P.F.J. Fuchs, J. Barnoud, and L. Monticelli, J. Phys. Chem. B, 116, 14353-14362 (DOI:10.1021/jp3095165)