DOKK / manpages / debian 13 / gromacs-data / gmx-saxs-legacy.1.en
GMX-SAXS-LEGACY(1) GROMACS GMX-SAXS-LEGACY(1)

gmx-saxs-legacy - Compute small angle X-ray scattering spectra

gmx saxs-legacy [-f [<.xtc/.trr/...>]] [-s [<.tpr/.gro/...>]]


             [-n [<.ndx>]] [-d [<.dat>]] [-sq [<.xvg>]] [-b <time>]


             [-e <time>] [-dt <time>] [-xvg <enum>] [-ng <int>]


             [-startq <real>] [-endq <real>] [-energy <real>]


gmx saxs-legacy calculates SAXS structure factors for given index groups based on Cromer's method. Both topology and trajectory files are required.

Options to specify input files:

Trajectory: xtc trr cpt gro g96 pdb tng
Structure+mass(db): tpr gro g96 pdb brk ent
Index file
Generic data file

Options to specify output files:

xvgr/xmgr file

Other options:

Time of first frame to read from trajectory (default unit ps)
Time of last frame to read from trajectory (default unit ps)
Only use frame when t MOD dt = first time (default unit ps)
xvg plot formatting: xmgrace, xmgr, none
Number of groups to compute SAXS
Starting q (1/nm)
Ending q (1/nm)
Energy of the incoming X-ray (keV)

gmx(1)

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2025, GROMACS development team

May 12, 2025 2025.2