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STRFACT: Determining X-Ray Total Scattering Factors from Molecular Dynamics Simulation Data

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 09 Jun 2021 English Publisher:Zenodo
Authors: Carlos E. S. Bernardes;

doi: 10.5281/zenodo.4762007 , 10.5281/zenodo.4762008 , 10.5281/zenodo.10473250

STRFACT: Determining X-Ray Total Scattering Factors from Molecular Dynamics Simulation Data

Abstract

STRFACT is a software package written in Fortran that analyzes trajectory data computed with the Molecular Dynamics programs DL_POLY, CHARMM, LAMMPS, and GROMACS. It is currently able to calculate total scattering factors for systems containing atoms of H to Cf, and radial distribution functions (RDFs). Additionally, it allows the conversion of RDFs data into partial scattering factors. This work was supported by Fundação para a Ciência e a Tecnologia (FCT), Portugal: UIDP/00100/2020, with DOI 10.54499/UIDP/00100/2020 (https://doi.org/10.54499/UIDP/00100/2020). UIDB/00100/2020, with DOI 10.54499/UIDB/00100/2020 (https://doi.org/10.54499/UIDB/00100/2020 LA/P/0056/2020, with DOI 10.54499/LA/P/0056/2020 (https://doi.org/10.54499/LA/P/0056/2020) 2021.03239.CEECIND/CP1650/CT0003, with DOI 10.54499/2021.03239.CEECIND/CP1650/CT0003 (https://doi.org/10.54499/2021.03239.CEECIND/CP1650/CT0003). 

Other related publications: - C.E.S. Bernardes; K. Shimizu; J.N.C. Lopes; Mol. Simulat. 2018, 44, 478-484 - K. Shimizu, C.E.S. Bernardes, J.N. Canongia Lopes; J. Phys. Chem. B 2014, 118, 567-576. - K. Shimizu, C.E.S. Bernardes, A. Triolo, J.N. Canongia Lopes; Phys. Chem. Chem. Phys., 2013, 15, 16256-16262.

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Keywords

Molecular Dynamics Simulations; Radial Distribution Functions

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This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
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