Ring polymer simulations with global radius of curvature.
We simulate three-dimensional flexible off-lattice ring polymers of length L up to L=4000 for various values of the global radius of curvature Rgrc=0.25 , 0.48, and 1.0 and Rgrc=2.0 . We utilize two different ensembles: one with a delta -function constraint on the radius, and the other with a theta -function. For both cases the global radius of curvature provides a valid regularization of polymers with thickness D=2Rgrc . The Flory-type critical exponent nu SAW of self-avoiding rings at D=2 is found to be nu SAW=0.5869(5) from the radii of gyration chain length scaling, while other D values produce consistent results. For our current implementation, the numerical effort of chain thickness calculations is bounded by a number O(LlnL) per single update. We also study low-temperature configurations of spatially dense Lennard-Jones homopolymers on a ring and identify some conformational building blocks.
John von Neumann Institute for Computing, FZ Jülich, Jülich, Germany. t.neuhaus@fz-juelich.de
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T
Neuhaus
O
O
Zimmermann
Ulrich H E
UH
Hansmann