PLUMED: a portable plugin for free-energy calculations with molecular dynamics

Here we present a program aimed at free-energy calculations in molecular systems. It consists of a series of routines that can be interfaced with the most popular classical molecular dynamics (MD) codes through a simple patching procedure. This leaves the possibility for the user to exploit many different MD engines depending on the system simulated and on the computational resources available. Free-energy calculations can be performed as a function of many collective variables, with a particular focus on biological problems, and using state-of-the-art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. The present software, written in ANSI-C language, can be easily interfaced with both fortran and C/C++ codes.Comment: to be submitted to Computer Physics Communication

Oil-Fired Pottery

Not Include

Performance benefits of collective variable-driven hyperdynamics method on the simulation of diffusion

The purpose of this study is to analyze performance benefits of Collective Variable-driven Hyperdynamics (CVHD) method over standard molecular dynamics (MD) simulation. Theory of CVHD is an implementation of the hyperdynamics method with some beneficial features of metadynamics. The original implementation of CVHD was modified to work as an addon for COLVARS package of the LAMMPS simulation software with current software versions. About 70 simulations were run and analyzed to verify functionality of CVHD and compare results with CVHD to those without CVHD. The simulated system was the adatom self-diffusion on Copper 001 surface. It was found out that CVHD provides a significant performance boost (several order of magnitudes) over standard MD while preserving physical accuracy for simulation of the diffusion, but only in limited temperature range. With high temperatures CVHD doesn’t speed up the simulation at all compared to standard MD. With low temperatures, it is possible to achieve statistically meaningful number of diffusion events in temperatures where the same with standard MD would require unreasonable long simulations. But also, CVHD slows down at low enough temperatures so that it is impractical. It was also found out that the collective variable used in this context is suitable for counting number of adatom diffusion events, which helps analysis of adatom trajectories. It would be interesting to investigate CVHD more by trying different parametrization and by applying it to also other phenomenon than surface diffusion. The code of CVHD provides possibilities for performance optimizations, for example by utilizing parallel computation

The development of the pianoforte fugue since Bach

Thesis (B.M.)--University of Illinois, 1918.Typescript.Includes bibliographical references (preliminary leaf [4])

Sequential presentation protects working memory from catastrophic interference

Neural network models of memory are notorious for catastrophic interference: old items are forgotten as new items are memorized (e.g., French, 1999; McCloskey & Cohen, 1989). While Working Memory (WM) in human adults shows severe capacity limitations, these capacity limitations do not reflect neural-network style catastrophic interference. However, our ability to quickly apprehend the numerosity of small sets of objects (i.e., subitizing) does show catastrophic capacity limitations, and this subitizing capacity and WM might reflect a common capacity. Accordingly, computational investigations (Knops, Piazza, Sengupta, Eger, & Melcher, 2014; Sengupta, Surampudi, & Melcher, 2014) suggest that mutual inhibition among neurons can explain both kinds of capacity limitations as well as why our ability to estimate the numerosity of larger sets is limited according to a Weber ratio signature. Based on simulations with a saliency map-like network and mathematical proofs, we provide three results. First, mutual inhibition among neurons leads to catastrophic interference when items are presented simultaneously. The network can remember a limited number of items, but when more items are presented, the network forgets all of them. Second, if memory items are presented sequentially rather than simultaneously, the network remembers the most recent items rather than forgetting all of them. Hence, the tendency in WM tasks to sequentially attend even to simultaneously presented items might not only reflect attentional limitations, but an adaptive strategy to avoid catastrophic interference. Third, the mean activation level in the network can be used to estimate the number of items in small sets, but does not accurately reflect the number of items in larger sets. Rather, we suggest that the Weber ratio signature of large number discrimination emerges naturally from the interaction between the limited precision of a numeric estimation system and a multiplicative gain control mechanism

Anti-Globalization: Why?

Globalization first became a buzzword. Davos and the New York Times columnist Thomas Friedman celebrated its virtues, its inevitability. But then came the anti-globalizers. Globalization then became a more conventional four-letter word. The Ruckus Society and the French sociologist Pierre Bourdieu proclaimed its vices, its vincibility. As this dialectic has unfolded, it is tempting to think that there is a primeval curse on the phenomenon. After all, if you care to count, globalization is in fact a thirteen-letter word. It has become by now a phenomenon that is doomed to unending controversy, the focal point of always hostile passions and sometimes violent protests. It is surely a defining issue as we move further into the new century. The reasons this has happened cry out for comprehension. Without such understanding, and then informed refutation of the fears and follies that animate the anti-globalizers, we cannot adequately defend the globalization that many of us seek to sustain, even deepen

Die Architektur intelligenter Gebäude

Wissenschaftliches Kolloquium vom 27. bis 30. Juni 1996 in Weimar an der Bauhaus-Universität zum Thema: ‚Techno-Fiction. Zur Kritik der technologischen Utopien

Penerapan Sistem Equal Temperament pada Penalaan Piano di Yogyakarta

This study examines the equal temperament theory on the piano strings tuning methods and their application. The problem raised in this study is how the theory is applied in tuning the pianos in Yogyakarta? To uncover the problem, this study utilizes a theoretical method by confirming the approaches that have been used by two piano tuners in Yogyakarta to the theories about piano tuning. The purpose of this study was to obtain knowledge about the application of the equal temperament principles in piano tuning in Yogyakarta. This study concludes that although all piano tuners were based their tuning on the theory of equal temperament with varied approaches and techniques ear sensitivity has a very important role.Penelitian ini menguji teori equal temperament pada metode penalaan dawai piano dan aplikasinya. Permasalahan yang diangkat dalam penelitian ini adalah bagaimana teori tersebut diterapkan dalam penalaan piano di Yogyakarta? Untuk mengungkap masalah tersebut, penelitian ini menggunakan metode teoritikal, yaitu dengan mengkonfirmasi pendekatan yang telah digunakan oleh dua orang penala piano di Yogyakarta dengan teori-teori tentang penalaan piano. Tujuan dari penelitian ini adalah untuk memperoleh pengetahuan tentang penerapan prinsip-prinsip equal temperament dalam penalaan piano di Yogyakarta. Penelitian ini menyimpulkan bahwa meskipun semua piano tuner mendasarkan penalaan mereka pada teori temperamen yang sama dengan berbagai variasi pendekatan dan teknik, pada kenyataannya sensitivitas telinga memiliki peran yang sangat penting

O repertório inédito de confronto composto para o Grupo "A" da categoria solo de piano do concurso de piano "Prof. Abrão Calil Neto", de Ituiutaba - MG (2004-2016): sua relevância e possibilidades didáticas

Trabalho de Conclusão de Curso (Graduação)Este trabalho tem como principal foco a análise dos aspectos didáticos presentes no repertório inédito de confronto do Grupo A da Categoria Piano Solo do Concurso de Piano “Prof. Abrão Calil Neto” (edições 2004–2016). Buscou-se a relação entre esse repertório e questões referentes ao repertório pianístico do século XX/XXI, seu potencial didático, sua aplicabilidade no ensino de piano nos níveis iniciais e sua contribuição para a formação musical dos pianistas iniciantes. Outras questões abordadas dizem respeito à importância de pesquisar, experienciar e explorar esse repertório na prática docente, oferecendo ao aluno um contato mais estreito com o repertório contemporâneo. Através das análises das obras selecionadas, foram levantados vários aspectos que confirmam a relevância desse repertório no ensino do instrumento, bem como a importância do Concurso de Piano “Prof. Abrão Calil Neto” como fomentador desse repertório