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NAMEgmx-sans-legacy - Compute small angle neutron scattering spectra SYNOPSISgmx sans-legacy [-s [<.tpr>]] [-f [<.xtc/.trr/...>]] [-n [<.ndx>]] DESCRIPTIONgmx sans-legacy computes SANS spectra using Debye formula. It currently uses topology file (since it need to assign element for each atom). Parameters: -pr Computes normalized g(r) function averaged over trajectory -prframe Computes normalized g(r) function for each frame -sq Computes SANS intensity curve averaged over trajectory -sqframe Computes SANS intensity curve for each frame -startq Starting q value in nm -endq Ending q value in nm -qstep Stepping in q space Note: When using Debye direct method computational cost increases as 1/2 * N * (N - 1) where N is atom number in group of interest. WARNING: If sq or pr specified this tool can produce large number of files! Up to two times larger than number of frames! OPTIONSOptions to specify input files:
Options to specify output files:
Other options:
SEE ALSOgmx(1) More information about GROMACS is available at <http://www.gromacs.org/>. COPYRIGHT2025, GROMACS development team
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