&PROPERTIES

The &PROPERTIES directive is used to compute statistical properties on the fly or a posteriori once the trajectory file has been produced (see command DUMP (&INOUT) and &ANALYSIS environment.) ORAC can compute radial distribution functions, structure factors (GOFR), velocity autocorrelation functions (TIME_CORRELATIONS). The &PROPERTIES environment is still in the developing stage in the current version of ORAC . Thus, none of the &PROPERTIES features is officially supported.. Some properties can no longer be computed on the fly in the current version and have to be computed using the &ANALYSIS environment once the trajectory file has been produced.

DEF_FRAGMENT DIST_FRAGMENT FORCE_FIELD GOFR, HBONDS PRINT_DIPOLE, STRUCTURES, TIME_CORRELATIONS, VORONOI, WRITE_GYR