Man page - gmx-saxs-legacy(1)
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apt-get install gromacs-data
Manual
GMX-SAXS-LEGACY
NAMESYNOPSIS
DESCRIPTION
OPTIONS
SEE ALSO
COPYRIGHT
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