Published June 9, 2021
| Version 1.2
Software
Open
STRFACT: Determining X-Ray Total Scattering Factors from Molecular Dynamics Simulation Data
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 (projects PTDC/QUI-OUT/28401/2017,
LISBOA-01-0145-FEDER-028401, UIDB/00100/2020 and UIDP/00100/2020).
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.
Files
USERMAN_1_2_0.pdf
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