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000059369 084__ $$2WoS$$aPhysics, Fluids & Plasmas
000059369 084__ $$2WoS$$aPhysics, Mathematical
000059369 1001_ $$0P:(DE-Juel1)132210$$aNeuhaus, T.$$b0$$uFZJ
000059369 245__ $$aRing polymer simulations with global radius of curvature
000059369 260__ $$aCollege Park, Md.$$bAPS$$c2007
000059369 264_1 $$2Crossref$$3online$$bAmerican Physical Society (APS)$$c2007-05-23
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000059369 440_0 $$04924$$aPhysical Review E$$v75$$x1539-3755
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000059369 520__ $$aWe simulate three-dimensional flexible off-lattice ring polymers of length L up to L=4000 for various values of the global radius of curvature R-grc=0.25, 0.48, and 1.0 and R-grc=2.0. We utilize two different ensembles: one with a delta-function constraint on the radius, and the other with a theta-function. For both cases the global radius of curvature provides a valid regularization of polymers with thickness D=2R(grc). The Flory-type critical exponent nu(SAW) of self-avoiding rings at D=2 is found to be nu(SAW)=0.5869(5) from the radii of gyration chain length scaling, while other D values produce consistent results. For our current implementation, the numerical effort of chain thickness calculations is bounded by a number O (L ln L) per single update. We also study low-temperature configurations of spatially dense Lennard-Jones homopolymers on a ring and identify some conformational building blocks.
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000059369 7001_ $$0P:(DE-Juel1)132307$$aZimmermann, O.$$b1$$uFZJ
000059369 7001_ $$0P:(DE-Juel1)VDB46160$$aHansmann, U. H. E.$$b2$$uFZJ
000059369 77318 $$2Crossref$$3journal-article$$a10.1103/physreve.75.051803$$bAmerican Physical Society (APS)$$d2007-05-23$$n5$$p051803$$tPhysical Review E$$v75$$x1539-3755$$y2007
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000059369 8567_ $$uhttp://dx.doi.org/10.1103/PhysRevE.75.051803
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000059369 9131_ $$0G:(DE-Juel1)FUEK411$$bSchlüsseltechnologien$$kP41$$lSupercomputing$$vScientific Computing$$x0
000059369 9201_ $$0I:(DE-Juel1)NIC-20090406$$gNIC$$kNIC$$lJohn von Neumann - Institut für Computing$$x0
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