NAME

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

SYNOPSIS

          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>]

DESCRIPTION

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

OPTIONS

       Options to specify input files:

       -f [<.xtc/.trr/...>] (traj.xtc)
              Trajectory: xtc trr cpt gro g96 pdb tng

       -s [<.tpr/.gro/...>] (topol.tpr)
              Structure+mass(db): tpr gro g96 pdb brk ent

       -n [<.ndx>] (index.ndx) (Optional)
              Index file

       -d [<.dat>] (sfactor.dat) (Optional)
              Generic data file

       Options to specify output files:

       -sq [<.xvg>] (sq.xvg)
              xvgr/xmgr file

       Other options:

       -b <time> (0)
              Time of first frame to read from trajectory (default unit ps)

       -e <time> (0)
              Time of last frame to read from trajectory (default unit ps)

       -dt <time> (0)
              Only use frame when t MOD dt = first time (default unit ps)

       -xvg <enum> (xmgrace)
              xvg plot formatting: xmgrace, xmgr, none

       -ng <int> (1)
              Number of groups to compute SAXS

       -startq <real> (0)
              Starting q (1/nm)

       -endq <real> (60)
              Ending q (1/nm)

       -energy <real> (12)
              Energy of the incoming X-ray (keV)

SEE ALSO

       gmx(1)

       More information about GROMACS is available at <http://www.gromacs.org/>.

COPYRIGHT

       2025, GROMACS development team

2025.0                                            Feb 10, 2025                                GMX-SAXS-LEGACY(1)