Erik Lindahl
Erik Lindahl
Erik Lindahl
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Example DPPC topology<br />
...<br />
[ dihedrals ]<br />
; ai aj ak al funct (func=1 is normal dihedrals, 3=R-B)<br />
1 4 5 6 1<br />
4 5 6 7 1<br />
...<br />
17 18 19 20 3 ; R-B torsions for acyl chains<br />
18 19 20 21 3<br />
...<br />
[ system ]<br />
; Name<br />
DPPC membrane with 28 waters per lipid<br />
J. Chem. Phys., Vol. 115, No. 10, 8 September 2001 E. <strong>Lindahl</strong> and O. Edholm<br />
[ molecules ]<br />
; Compound #mols<br />
DPPC 64<br />
SOL 3000<br />
1,4 interactions excluded<br />
R-B/Kuwajima torsions<br />
FIG. 4. The scaling is justified by the very sensitive dependence of the<br />
dynamics on the effective dihedral potential. The factor 0.7 corresponds to<br />
only 0.9 kJ/mol probably below the model accuracy. The present work em-
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