csg_orientcorr - Man Page

Part of the VOTCA package


csg_orientcorr [Options]

csg_orientcorr [--help]


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.


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


Written and maintained by the VOTCA Development Team <devs@votca.org>


csg_orientcorr User Manual VOTCA Development Team