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MD trajectory data for msmjax public_release_v2026.03.1

Authors: Buchner, Florian; Schörghuber, Johannes; Unglert, Nico; Carrete Montaña, Jesús; Madsen, Georg Kent Hellerup;

MD trajectory data for msmjax public_release_v2026.03.1

Abstract

Output files from the MD example in the msmJAX code that were not included with the code itself, for file size reasons. msmJAX is an implementation of the multilevel summation method (MSM) with B-spline interpolation for the evaluation of electrostatic interactions in Python, built on Google JAX. The implementation is mostly based on Ref. 1, with additional inputs from Refs. 2 and 3. msmJAX is distributed with the Apache-2.0 license. It also contains code derived from the JAX-MD third-party package. [1] D. J. Hardy, M. A. Wolff, J. Xia, K. Schulten, and R. D. Skeel, "Multilevel summation with B-spline interpolation for pairwise interactions in molecular dynamics simulations", J. Chem. Phys., vol. 144, no. 11, p. 114112, Mar. 2016, doi: 10.1063/1.4943868 [2] D. J. Hardy, Z. Wu, J. C. Phillips, J. E. Stone, R. D. Skeel, and K. Schulten, "Multilevel Summation Method for Electrostatic Force Evaluation", J. Chem. Theory Comput., vol. 11, no. 2, pp. 766–779, Feb. 2015, doi: 10.1021/ct5009075[3] D. J. Hardy, "Multilevel Summation for the Fast Evaluation of Forces for the Simulation of Biomolecules", University of Illinois at Urbana-Champaign, 2006.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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