Self-learning Multiscale Simulation for Achieving High Accuracy and High Efficiency Simultaneously

We propose a new multi-scale molecular dynamics simulation method which can achieve high accuracy and high sampling efficiency simultaneously without aforehand knowledge of the coarse grained (CG) potential and test it for a biomolecular system. Based on the resolution exchange simulations between atomistic and CG replicas, a self-learning strategy is introduced to progressively improve the CG potential by an iterative way. Two tests show that, the new method can rapidly improve the CG potential and achieve efficient sampling even starting from an unrealistic CG potential. The resulting free energy agreed well with exact result and the convergence by the method was much faster than that by the replica exchange method. The method is generic and can be applied to many biological as well as non-biological problems.Comment: 14 pages, 6 figure

TOPEX satellite concept. TOPEX option study report

Candidate bus equipment from the Viking, Applications Explorer Mission, and Small Scientific Satellite programs for application to the TOPEX mission options is assessed. Propulsion module equipment and subsystem candidates from the Applications Explorer Mission satellites and the Small Scientific Satellite spacecraft are evaluated for those TOPEX options. Several subsystem concepts appropriate to the TOPEX options are described. These descriptions consider performance characteristics of the subsystems. Cost and availability information on the candidate equipment and subsystems are also provided

Combining Models of Approximation with Partial Learning

In Gold's framework of inductive inference, the model of partial learning requires the learner to output exactly one correct index for the target object and only the target object infinitely often. Since infinitely many of the learner's hypotheses may be incorrect, it is not obvious whether a partial learner can be modifed to "approximate" the target object. Fulk and Jain (Approximate inference and scientific method. Information and Computation 114(2):179--191, 1994) introduced a model of approximate learning of recursive functions. The present work extends their research and solves an open problem of Fulk and Jain by showing that there is a learner which approximates and partially identifies every recursive function by outputting a sequence of hypotheses which, in addition, are also almost all finite variants of the target function. The subsequent study is dedicated to the question how these findings generalise to the learning of r.e. languages from positive data. Here three variants of approximate learning will be introduced and investigated with respect to the question whether they can be combined with partial learning. Following the line of Fulk and Jain's research, further investigations provide conditions under which partial language learners can eventually output only finite variants of the target language. The combinabilities of other partial learning criteria will also be briefly studied.Comment: 28 page

Testing liberal norms: the public policy and public security derogations and the cracks in European Union citizenship

European Union law has curtailed the traditional discretion Member States have in ordering non-nationals to leave their territory. Although Directive 2004/28 (the Citizenship Directive) has enhanced the system of protection afforded to offending European Union citizens, it still contains a number of cracks that lead to policy incoherence and gaps in rights protection. This is evident in the first rulings on Article 28(3) of Directive 2004/38 concerning the deportation of offending EU citizens. These issues also threaten to transform European Union citizenship from a fundamental status into a thin overlay that, under pressure from national executive power, loses its effect and significance. To be sure, EU citizenship has demonstrated that community belonging does not have to be based on organic-national qualities, cultural commonalities, or individuals' conformity to national values, but the continued deportation of long-term resident Union citizens makes nationality the ultimate determinant of belonging. The subsequent discussion suggests possible remedies and makes recommendations for institutional reform

Observations of HONO by laser-induced fluorescence at the South Pole during ANTCI 2003

Observations of nitrous acid (HONO) by laser-induced fluorescence (LIF) at the South Pole taken during the Antarctic Troposphere Chemistry Investigation (ANTCI), which took place over the time period of Nov. 15, 2003 to Jan. 4, 2004, are presented here. The median observed mixing ratio of HONO 10 m above the snow was 5.8 pptv (mean value 6.3 pptv) with a maximum of 18.2 pptv on Nov 30th, Dec 1st, 3rd, 15th, 17th, 21st, 22nd, 25th, 27th and 28th. The measurement uncertainty is ±35%. The LIF HONO observations are compared to concurrent HONO observations performed by mist chamber/ion chromatography (MC/IC). The HONO levels reported by MC/IC are about 7.2 ± 2.3 times higher than those reported by LIF. Citation: Liao, W., A. T. Case, J. Mastromarino, D. Tan, and J. E. Dibb (2006), Observations of HONO by laser-induced fluorescence at the South Pole during ANTCI 2003, Geophys. Res. Lett., 33, L09810, doi:10.1029/2005GL025470

Single Spin Asymmetry Parameter from Deeply Virtual Compton Scattering of Hadrons up to Twist-3 accuracy: I. Pion case

The study of deeply virtual Compton scattering has shown that electromagnetic gauge invariance requires, to leading order, not only twist two but additional twist three contributions. We apply this analysis and, using the Ellis-Furmanski-Petronzio factorization scheme, compute the single (electron) spin asymmetry arising in the collision of longitudinally polarized electrons with hadrons up to twist 3 accuracy. In order to simplify the kinematics we restrict the actual calculation to pions in the chiral limit. The process is described in terms of the generalized parton distribution functions which we obtain within a bag model framework.Comment: 18 pages, Late

An Inverse Scattering Transform for the Lattice Potential KdV Equation

The lattice potential Korteweg-de Vries equation (LKdV) is a partial difference equation in two independent variables, which possesses many properties that are analogous to those of the celebrated Korteweg-de Vries equation. These include discrete soliton solutions, Backlund transformations and an associated linear problem, called a Lax pair, for which it provides the compatibility condition. In this paper, we solve the initial value problem for the LKdV equation through a discrete implementation of the inverse scattering transform method applied to the Lax pair. The initial value used for the LKdV equation is assumed to be real and decaying to zero as the absolute value of the discrete spatial variable approaches large values. An interesting feature of our approach is the solution of a discrete Gel'fand-Levitan equation. Moreover, we provide a complete characterization of reflectionless potentials and show that this leads to the Cauchy matrix form of N-soliton solutions

Accuracy of the QUAD4 thick shell element

The accuracy of the relatively new QUAD4 thick shell element is assessed via comparison with a theoretical solution for thick homogeneous and honeycomb flat simply supported plates under the action of a uniform pressure load. The theoretical thick plate solution is based on the theory developed by Reissner and includes the effects of transverse shear flexibility which are not included in the thin plate solutions based on Kirchoff plate theory. In addition, the QUAD4 is assessed using a set of finite element test problems developed by the MacNeal-Schwendler Corp. (MSC). Comparison of the COSMIC QUAD4 element as well as those from MSC and Universal Analytics, Inc. (UAI) for these test problems is presented. The current COSMIC QUAD4 element is shown to have excellent comparison with both the theoretical solutions and also those from the two commercial versions of NASTRAN that it was compared to