Nano tools for macro problems: multiscale molecular ... - SFGP
Nano tools for macro problems: multiscale molecular ... - SFGP
Nano tools for macro problems: multiscale molecular ... - SFGP
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Method 2: Mapping DPD parameters<br />
Single, binary, ternary<br />
energies from MD<br />
Binding energies are<br />
rescaled considering the<br />
number of contacts<br />
tot<br />
E n E n E 2<br />
sys<br />
ii ii<br />
jj jj<br />
n<br />
ij<br />
E<br />
ij<br />
Binding energies from MD<br />
(vdW + Coulomb)<br />
References DPD<br />
Interactions are selected<br />
Equal beads aij 25<br />
Define DPD beads<br />
(head, tail, …) and<br />
recalculate energies<br />
DPD matrix parameters<br />
(scaling from references)<br />
Strong repulsive beads<br />
aij >25<br />
Density profiles from MD =? Density profiles from DPD<br />
Scocchi et al., J. Phys. Chem. B,<br />
(2007), 111, 2143<br />
InMother 2012<br />
Lyon, 20 April 2012 - 13
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