NAME

csg_stat - Part of the VOTCA package

SYNOPSIS

csg_stat [OPTIONS]

csg_stat [–help]

DESCRIPTION

Calculate all distributions (bonded and non-bonded) specified in options file. Optionally calculates update Eigen::Matrix3d for invere Monte Carlo. This program is called inside the inverse scripts. Unlike csg_boltzmann, big systems can be treated as well as non-bonded interactions can be evaluated.

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

Mapping options:

  --cg arg                  [OPTIONAL] coarse graining mapping and bond
                          definitions
                            (xml-file). If no file is given, program acts on
                          original trajectory
  --map-ignore arg          list of molecules to ignore if mapping is done
                          separated by ;

Specific options:

  --options arg             options file for coarse graining
  --do-imc                  write out additional Inverse Monte Carlo data
  --include-intra           do not exclude intramolecular neighbors
  --block-length arg        write blocks of this length, the averages are
                          cleared after every write
  --ext arg (=dist.new)   Extension of the output

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