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

       2023, GROMACS development team

2023.3                                            Oct 19, 2023                                       GMX-SAXS(1)

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

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

       Options to specify input files:

       -f[<.xtc/.trr/...>](traj.xtc)
              Trajectory: xtctrrcptgrog96pdbtng-s[<.tpr/.gro/...>](topol.tpr)
              Structure+mass(db): tprgrog96pdb 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)

gmx(1)

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

          gmx saxs [-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>]