NAME¶
csg_orientcorr - Part of the VOTCA package
SYNOPSIS¶
csg_orientcorr [OPTIONS]
csg_orientcorr [–help]
DESCRIPTION¶
Calculates the orientational correlation function <3/2*u(0)*u(r) - 1/2> for a polymer melt, where u is the vector pointing along a bond and r the distance between bond segments (centered on middle of bond).
The output is correlation.dat (with intra-molecular contributions) and correlation_excl.dat, where inter-molecular contributions are excluded.
OPTIONS¶
Allowed options:
-h [ --help ] display this help and exit
--verbose be loud and noisy
--verbose1 be very loud and noisy
-v [ --verbose2 ] be extremly loud and noisy
--top arg atomistic topology file
Neighbor search options:
-c [ --cutoff ] arg (=1) cutoff for the neighbor search
--nbins arg (=40) number of bins for the grid
--nbmethod arg (=grid) neighbor search algorithm (simple or grid)
Threading options:
--nt arg (=1) number of threads
Trajectory options:
--trj arg atomistic trajectory file
--begin arg (=0) skip frames before this time (only works for
Gromacs files)
--first-frame arg (=0) start with this frame
--nframes arg process the given number of frames