Man page - gmx-saxs-legacy(1)
Packages contas this manual
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- gmx-trjcat(1)
- gmx-confrms(1)
- gmx_d(1)
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- gmx-mdmat(1)
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- gmx(1)
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- gmx-x2top(1)
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- gmx-make_ndx(1)
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- xplor2gmx(1)
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- gmx_mpi(1)
- gmx-density(1)
- gmx-pdb2gmx(1)
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- gmx-cluster(1)
- gmx-select(1)
- gmx-rmsf(1)
- gmx-angle(1)
- gmx-saltbr(1)
- gmx-scattering(1)
- gmx-energy(1)
- gmx-dyecoupl(1)
- gmx-disre(1)
- gmx-pairdist(1)
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- gmx-tune_pme(1)
- gmx-check(1)
- gmx-nmtraj(1)
- gmx-helix(1)
- gmx-trjorder(1)
- gmx-grompp(1)
- gmx-gangle(1)
- gmx-dssp(1)
- gmx-convert-trj(1)
- gmx-sorient(1)
- gmx-chi(1)
- gmx-anaeig(1)
- gmx-lie(1)
- gmx-helixorient(1)
- gmx-mdrun(1)
- gmx-editconf(1)
- gmx-rdf(1)
- gmx_mpi_d(1)
- gmx-rotacf(1)
- gmx-nmeig(1)
- gmx-gyrate(1)
Package: gromacs-data
apt-get install gromacs-data
apt-get install gromacs-data
Manuals in package:
Documentations in package:
Manual
| 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
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| May 12, 2025 | 2025.2 |