Search results for "Maxima and minima"
showing 10 items of 75 documents
Simulated annealing with restrained molecular dynamics using a flexible restraint potential: Theory and evaluation with simulated NMR constraints
1996
A new functional representation of NMR-derived distance constraints, the flexible restraint potential, has been implemented in the program CONGEN (Bruccoleri RE, Karplus M, 1987, Biopolymers 26:137-168) for molecular structure generation. In addition, flat-bottomed restraint potentials for representing dihedral angle and vicinal scalar coupling constraints have been introduced into CONGEN. An effective simulated annealing (SA) protocol that combines both weight annealing and temperature annealing is described. Calculations have been performed using ideal simulated NMR constraints, in order to evaluate the use of restrained molecular dynamics (MD) with these target functions as implemented i…
Coupled rotational and translational modes in the mixed molecular crystal KBr1?x (CN) x
1980
TheE g andT 2g acoustic phonon modes of the molecular crystals KBr0.96(CN)0.04 and KBr0.86(CN)0.14 have been investigated by inelastic neutron scattering at 6, 90 and 300 K. Clear resonances due to mode-mode coupling to molecular excitations were observed. In complementary ultrasonic experiments the elastic constants were found to pass through minima as a function of temperature. The results were quantitavely explained by a model which assumes simple forms of the molecular excitation spectrum. An alternative interpretation, though being only qualitative, postulates a freezing of the CN molecules into a glass-like phase.
Complementarity of reaction force and electron localization function analyses of asynchronicity in bond formation in diels-alder reactions
2014
We have computationally compared three Diels-Alder cycloadditions involving cyclopentadiene and substituted ethylenes; one of the reactions is synchronous, while the others are slightly or highly asynchronous. Synchronicity and weak asynchronicity are characterized by the reaction force constant κ(ξ) having just a single minimum in the transition region along the intrinsic reaction coordinate ξ, while for high asynchronicity κ(ξ) has a negative maximum with minima on both sides. The electron localization function (ELF) shows that the features of κ(ξ) can be directly related to the formation of the new C-C bonds between the diene and the dienophile. There is thus a striking complementarity b…
Minimizing total variation flow
2000
We prove existence and uniqueness of weak solutions for the minimizing total variation flow with initial data in $L^1$. We prove that the length of the level sets of the solution, i.e., the boundaries of the level sets, decreases with time, as one would expect, and the solution converges to the spatial average of the initial datum as $t \to \infty$. We also prove that local maxima strictly decrease with time; in particular, flat zones immediately decrease their level. We display some numerical experiments illustrating these facts.
Regular Minimality and Thurstonian-type modeling
2009
Abstract A Thurstonian-type model for pairwise comparisons is any model in which the response (e.g., “they are the same” or “they are different”) to two stimuli being compared depends, deterministically or probabilistically, on the realizations of two randomly varying representations (perceptual images) of these stimuli. The two perceptual images in such a model may be stochastically interdependent but each has to be selectively dependent on its stimulus. It has been previously shown that all possible discrimination probability functions for same–different comparisons can be generated by Thurstonian-type models of the simplest variety, with independent percepts and deterministic decision ru…
Hoffman's Error Bound, Local Controllability, and Sensitivity Analysis
2000
Our aim is to present sufficient conditions ensuring Hoffman's error bound for lower semicontinuous nonconvex inequality systems and to analyze its impact on the local controllability, implicit function theorem for (non-Lipschitz) multivalued mappings, generalized equations (variational inequalities), and sensitivity analysis and on other problems like Lipschitzian properties of polyhedral multivalued mappings as well as weak sharp minima or linear conditioning. We show how the information about our sufficient conditions can be used to provide a computable constant such that Hoffman's error bound holds. We also show that this error bound is nothing but the classical Farkas lemma for linear …
Dynamic shakedown of structures with variable appended masses and subjected to repeated excitations
1996
Elastic shakedown for discrete, or finite-element discretized, structures subjected to combinations of static and time-variable loads is addressed in the hypothesis of elastic-perfectly plastic material behavior. The static load is conceived as the weight of an additional mass appended to the structure, whereas the time-variable load is conceived as an unknown sequence of excitations belonging to a specified domain, with intervals between subsequent excitations during which the structure is considered as being motionless. It is shown that, in the plane of the static and time-variable load parameters, the structure's dynamic shakedown domain is nonconvex and that its boundary curve generally…
Least energy solutions to the Dirichlet problem for the equation −D(u) = f (x, u)
2017
Let be a bounded smooth domain in RN. We prove a general existence result of least energy solutions and least energy nodal ones for the problem −u = f(x, u) in u = 0 on ∂ (P) where f is a Carathéodory function. Our result includes some previous results related to special cases of f . Finally, we propose some open questions concerning the global minima of the restriction on the Nehari manifold of the energy functional associated with (P) when the nonlinearity is of the type f(x, u) = λ|u| s−2u − μ|u| r−2u, with s, r ∈ (1, 2) and λ,μ > 0.
A mixed FES/EMG system for real time analysis of muscular fatigue
2010
International audience; In this article, we present a functional electrical stimulator allowing the extraction in real time of M-wave characteristics from resulting EMG recodings in order to quantify muscle fatigue. This system is composed of three parts. A Labview software managing the stimulation output and electromyogram (EMG) input signal, a hardware part amplifying the output and input signal and a link between the two previous parts which is made up from input/output module (NIdaq USB 6251). In order to characterize the fatigue level, the Continuous Wavelet Transform is applied yielding a local maxima detection. The fatigue is represented on a scale from 0 for a fine shaped muscle to …
Flexibility of TTF. a theoretical study
1999
Abstract The folding of tetrathiafulvalene along the S···S axes has been investigated using highly-accurate quantum-chemical calculations. A very flat, two-fold potential is found for neutral TTF where minima correspond to boat conformations (θ ≈ 15–20 °). The flatness of the folding potential indicates that TTF is conformationally more flexible than usually thought.