gmx sans [-s [<.tpr>]] [-f [<.xtc/.trr/...>]] [-n [<.ndx>]] [-d [<.dat>]] [-pr [<.xvg>]] [-sq [<.xvg>]] [-prframe [<.xvg>]] [-sqframe [<.xvg>]] [-b <time>] [-e <time>] [-dt <time>] [-tu <enum>] [-xvg <enum>] [-bin <real>] [-mode <enum>] [-mcover <real>] [-method <enum>] [-[no]pbc] [-grid <real>] [-startq <real>] [-endq <real>] [-qstep <real>] [-seed <int>]
gmx sans computes SANS spectra using Debye formula. It currently uses topology file (since it need to assigne 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!
Options to specify input files:
Options to specify output files:
Other options: