Abstract
A re-parametrized united atom force field that can describe the gel as well as the liquid crystalline phase with reasonable accuracy is presented. It is based on new quantum mechanically determined (using CPMD calculations on sets of representative molecular conformations) fractional charges and tail dihedral potentials. For the Lennard-Jones parameters of the tail hydrocarbons we have chosen a set that has been fitted to give a good description of liquid hydrocarbons. Experimental data as area per lipid, x-ray and neutron scattering structure factors and NMR order parameters are well reproduced for both phases. The tilt angle of the gel phase is also reproduced. The experimental phase transition enthalpy is obtained with good accuracy. Still, it is noted that even better accuracy with experiment can be obtained by doing a separate parametrization for the two phases.
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