1GMX-SANS(1) GROMACS GMX-SANS(1)
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6 gmx-sans - Compute small angle neutron scattering spectra
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9 gmx sans [-s [<.tpr>]] [-f [<.xtc/.trr/...>]] [-n [<.ndx>]]
10 [-d [<.dat>]] [-pr [<.xvg>]] [-sq [<.xvg>]]
11 [-prframe [<.xvg>]] [-sqframe [<.xvg>]] [-b <time>]
12 [-e <time>] [-dt <time>] [-tu <enum>] [-xvg <enum>]
13 [-bin <real>] [-mode <enum>] [-mcover <real>]
14 [-method <enum>] [-[no]pbc] [-grid <real>] [-startq <real>]
15 [-endq <real>] [-qstep <real>] [-seed <int>]
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18 gmx sans computes SANS spectra using Debye formula. It currently uses
19 topology file (since it need to assigne element for each atom).
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21 Parameters:
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23 -pr Computes normalized g(r) function averaged over trajectory
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25 -prframe Computes normalized g(r) function for each frame
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27 -sq Computes SANS intensity curve averaged over trajectory
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29 -sqframe Computes SANS intensity curve for each frame
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31 -startq Starting q value in nm
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33 -endq Ending q value in nm
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35 -qstep Stepping in q space
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37 Note: When using Debye direct method computational cost increases as
38 1/2 * N * (N - 1) where N is atom number in group of interest.
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40 WARNING: If sq or pr specified this tool can produce large number of
41 files! Up to two times larger than number of frames!
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44 Options to specify input files:
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46 -s [<.tpr>] (topol.tpr)
47 Portable xdr run input file
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49 -f [<.xtc/.trr/…>] (traj.xtc)
50 Trajectory: xtc trr cpt gro g96 pdb tng
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52 -n [<.ndx>] (index.ndx) (Optional)
53 Index file
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55 -d [<.dat>] (nsfactor.dat) (Optional)
56 Generic data file
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58 Options to specify output files:
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60 -pr [<.xvg>] (pr.xvg)
61 xvgr/xmgr file
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63 -sq [<.xvg>] (sq.xvg)
64 xvgr/xmgr file
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66 -prframe [<.xvg>] (prframe.xvg) (Optional)
67 xvgr/xmgr file
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69 -sqframe [<.xvg>] (sqframe.xvg) (Optional)
70 xvgr/xmgr file
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72 Other options:
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74 -b <time> (0)
75 Time of first frame to read from trajectory (default unit ps)
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77 -e <time> (0)
78 Time of last frame to read from trajectory (default unit ps)
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80 -dt <time> (0)
81 Only use frame when t MOD dt = first time (default unit ps)
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83 -tu <enum> (ps)
84 Unit for time values: fs, ps, ns, us, ms, s
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86 -xvg <enum> (xmgrace)
87 xvg plot formatting: xmgrace, xmgr, none
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89 -bin <real> (0.2)
90 [HIDDEN]Binwidth (nm)
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92 -mode <enum> (direct)
93 Mode for sans spectra calculation: direct, mc
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95 -mcover <real> (-1)
96 Monte-Carlo coverage should be -1(default) or (0,1]
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98 -method <enum> (debye)
99 [HIDDEN]Method for sans spectra calculation: debye, fft
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101 -[no]pbc (yes)
102 Use periodic boundary conditions for computing distances
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104 -grid <real> (0.05)
105 [HIDDEN]Grid spacing (in nm) for FFTs
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107 -startq <real> (0)
108 Starting q (1/nm)
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110 -endq <real> (2)
111 Ending q (1/nm)
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113 -qstep <real> (0.01)
114 Stepping in q (1/nm)
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116 -seed <int> (0)
117 Random seed for Monte-Carlo
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120 gmx(1)
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122 More information about GROMACS is available at <‐
123 http://www.gromacs.org/>.
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126 2019, GROMACS development team
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1312019.4 Oct 02, 2019 GMX-SANS(1)