Published January 11, 2024 | Version 1.3.1
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STRFACT: Determining X-Ray Total Scattering Factors from Molecular Dynamics Simulation Data

Creators

  • 1. Faculty of Sciences, University of Lisbon

Description

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). 

Notes

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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