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GMX-SAXS(1) GROMACS GMX-SAXS(1)

NAME

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

SYNOPSIS

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>]


DESCRIPTION

gmx saxs 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:

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)

SEE ALSO

gmx(1)

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

COPYRIGHT

2021, GROMACS development team

September 18, 2021 2021.3-Debian-2021.3-3