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GMX-SAXS-LEGACY(1) GROMACS GMX-SAXS-LEGACY(1) 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)
NAME | SYNOPSIS | DESCRIPTION | OPTIONS | SEE ALSO | COPYRIGHT
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