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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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