نتایج جستجو برای: iterative force field calculation
تعداد نتایج: 1095955 فیلتر نتایج به سال:
Abstract. To simulate transient wind turbine wake interaction problems using limited data, two new variants of the actuator line technique are proposed in which rotor blade forces computed locally generic load data. The models, extensions disk force models by Navarro Diaz et al. (2019a) and Sørensen (2020), only demand thrust power coefficients tip speed ratio as input parameters. In paper anal...
Inter-turn short circuit of field windings (ISCFW) may cause the field current of a generator to increase, output reactive power to decrease, and unit vibration to intensify, seriously affecting its safe and stable operation. Full integration of mechanical and electrical characteristics can improve the sensitivity of online monitoring, and detect the early embryonic period fault of small turns....
Here, we show that modern solution nuclear magnetic resonance (NMR) structures of RNA exhibit more steric clashes and conformational ambiguities than their crystallographic X-ray counterparts. To tackle these issues, we developed RNA-ff1, a new force field for structure calculation with Xplor-NIH. Using seven published NMR datasets, RNA-ff1 improves covalent geometry and MolProbity validation c...
This paper deals with the theoretical foundation of phenomenological effective two-body forces for beyond mean-field calculations such as the Generator Coordinate Method (GCM) or the projected mean-field method. Extending the Brueckner-Goldstone perturbation theory [34], a generalized G matrix removing the hard core problem by summing two-body correlations in the context of mixed non-orthogonal...
Recent single-molecule micromanipulation experiments on DNA subject to small distortion revealed positive coupling between DNA stretching and twisting--for instance, DNA elongates when overtwisted. Here we propose a method to calculate the twist-stretch coupling constant specific to a DNA fragment of a given sequence. The method employs a sequence-dependent dinucleotide force field and is based...
Long-distance potentials: an approach to the multiple-minima problem in ligand-receptor interaction.
The multiple-minima problem is a classical problem in molecular structure prediction. For ligand-receptor systems, a possible direction to alleviate this major obstacle is to simplify the objective function (intermolecular energy) and smooth its profile. We introduce long-distance atom-atom potentials for ligand-receptor interactions. The longer ranges result in averaging of the energy potentia...
The magnetic field of a permanent magnet is calculated analytically for different geometries. The cases of a sphere, cone, cylinder, ring and rectangular prism are studied. The calculation on the axis of symmetry is presented in every case. For magnets with cylindrical symmetry, we propose an approach based on an expansion in Legendre polynomials to obtain the field at points off the axis. The ...
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