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  • 1.
    Abraham, Mark James
    et al.
    KTH, Centres, Science for Life Laboratory, SciLifeLab. KTH, School of Engineering Sciences (SCI), Physics, Theoretical Biological Physics.
    Murtola, Teemu
    Schulz, Roland
    Pall, Szilard
    KTH, Centres, Science for Life Laboratory, SciLifeLab. KTH, School of Engineering Sciences (SCI), Physics, Theoretical Biological Physics.
    Smith, Jeremy C.
    Hess, Berk
    KTH, Centres, Science for Life Laboratory, SciLifeLab. KTH, School of Engineering Sciences (SCI), Physics, Theoretical Biological Physics.
    Lindahl, Erik
    KTH, Centres, Science for Life Laboratory, SciLifeLab. KTH, School of Engineering Sciences (SCI), Physics, Theoretical Biological Physics.
    GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers2015In: SoftwareX, E-ISSN 2352-7110, Vol. 1-2, p. 19-25Article in journal (Refereed)
    Abstract [en]

    GROMACS is one of the most widely used open-source and free software codes in chemistry, used primarily for dynamical simulations of biomolecules. It provides a rich set of calculation types, preparation and analysis tools. Several advanced techniques for free-energy calculations are supported. In version 5, it reaches new performance heights, through several new and enhanced parallelization algorithms. These work on every level; SIMD registers inside cores, multithreading, heterogeneous CPU–GPU acceleration, state-of-the-art 3D domain decomposition, and ensemble-level parallelization through built-in replica exchange and the separate Copernicus framework. The latest best-in-class compressed trajectory storage format is supported.

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  • 2.
    Cording, Enzo
    et al.
    KTH.
    Thakur, Jagruti
    KTH, School of Industrial Engineering and Management (ITM), Energy Technology, Energy Systems.
    FleetRL: Realistic reinforcement learning environments for commercial vehicle fleets2024In: SoftwareX, E-ISSN 2352-7110, Vol. 26, article id 101671Article in journal (Refereed)
    Abstract [en]

    Reinforcement Learning for EV charging optimization has gained significant academic attention in recent years, due to its ability to handle uncertainty, non-linearity, and real-time problem-solving. While the number of articles published on the matter has surged, the number of open-source environments for EV charging optimization remains small, and a research gap still exists when it comes to customizable frameworks for commercial vehicle fleets. To bridge the gap between research and real-world deployment of RL-based charging optimization, this paper introduces FleetRL as the first customizable RL environment for fleet charging optimization. Researchers and fleet operators can easily adapt the framework to fit their use-cases, and assess the impact of RL-based charging on economic feasibility, battery degradation, and operations.

  • 3.
    Nordstrand, Johan
    et al.
    KTH, School of Engineering Sciences (SCI), Applied Physics, Materials and Nanophysics.
    Dutta, Joydeep
    KTH, School of Engineering Sciences (SCI), Applied Physics, Materials and Nanophysics.
    ELC: Software and tutorial for finite-element modeling of electrochemical desalination2022In: SoftwareX, E-ISSN 2352-7110, Vol. 20, article id 101234Article in journal (Refereed)
    Abstract [en]

    Many works in capacitive deionization (CDI) use finite-element (FEM) simulations to investigate process behavior. Here, we present ELC, comprehensive software that integrates these methods with COMSOL Multiphysics. It can save significant time for common research questions in CDI operations and is well-suited for new research questions in complex and upscaled device designs. The ELC software has already been used for the simulation of time-varying desalination output, charge leakages, bipolar electrode devices, and stacks of over 100 CDI cells. Finally, we provide a video tutorial on how to use the software. In conclusion, ELC could be a strong software for aiding current and future research in electrochemical desalination.

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  • 4.
    Ternström, Sten
    KTH, School of Electrical Engineering and Computer Science (EECS), Intelligent systems, Speech, Music and Hearing, TMH.
    Update 3.1 to FonaDyn: A system for real-time analysis of the electroglottogram, over the voice range2024In: SoftwareX, E-ISSN 2352-7110, Vol. 26Article in journal (Refereed)
    Abstract [en]

    The human voice is notoriously variable, and conventional measurement paradigms are weak in terms of providing evidence for effects of treatment and/or training of voices. New methods are needed that can take into account the variability of metrics and types of phonation across the voice range. The “voice map” is a generalization of the Voice Range Profile (a.k.a. the phonetogram), with the potential to be used in many ways, for teaching, training, therapy and research. FonaDyn is intended as a proof-of concept workbench for education and research on phonation, and for exploring and validating the analysis paradigm of voice-mapping. Version 3.1 of the FonaDyn system adds many new functions, including listening from maps; displaying multiple maps and difference maps to track effects of voice interventions; smoothing/interpolation of voice maps; clustering not only of EGG shapes but also of acoustic and EGG metrics into phonation types; extended multichannel acquisition;24-bit recording with optional max 140 dB SPL; a built-in SPL calibration and signal diagnostics tool; EGG noise suppression; more Matlab integration; script control; the acoustic metrics Spectrum Balance, Cepstral Peak Prominence and Harmonic Richness Factor (of the EGG); and better window layout control. Stability and usability are further improved. Apple M-series processors are now supported natively.

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  • 5.
    Ternström, Sten
    et al.
    KTH, School of Electrical Engineering and Computer Science (EECS), Intelligent systems, Speech, Music and Hearing, TMH.
    Johansson, Dennis
    KTH, School of Electrical Engineering and Computer Science (EECS), Intelligent systems, Speech, Music and Hearing, TMH.
    Selamtzis, Andreas
    KTH, School of Electrical Engineering and Computer Science (EECS), Intelligent systems, Speech, Music and Hearing, TMH.
    Update 2.0 to FonaDyn - A system for real-time analysis of the electroglottogram, over the voice range2019In: SoftwareX, E-ISSN 2352-7110, Vol. 10Article in journal (Refereed)
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