Ellipoidal Model
compute a potential around one resp. two atomistic monomer units.
from the distributions above determine the bonded coarse-grained interactions.
determine the non-bonded coarse-grained interaction constants.
Ellipoidal Model |
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To develop a coarse-grained model monomer we proceed in steps. As input we use the results of ab-initio calculations of the geometry and the torsional potentials. Furthermore we use monomer length and monomer angle distributions that have been determined via Monte-Carlo simulations from the ab-initio results. | |
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| The distributions are temperature dependent and the fitting must be carried out for each simulation temperature independently. | ||
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