NAME

csg_reupdate - Part of the VOTCA package

SYNOPSIS

csg_reupdate [OPTIONS]

csg_reupdate [–help]

DESCRIPTION

computes relative entropy update.

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 (only needed for
                                    RE update)

RE Specific options:

  --options arg                       options file for coarse graining
  --gentable arg (=0)                 only generate potential tables from given
                                    parameters,   NO RE update!
  --interaction arg                  [OPTIONAL] generate potential tables only
                                    for the specified interactions,
                                     only valid when 'gentable' is true
  --param-in-ext arg (=param.cur)     Extension of the input parameter tables
  --param-out-ext arg (=param.new)    Extension of the output parameter tables
  --pot-out-ext arg (=pot.new)        Extension of the output potential tables
  --hessian-check arg (=1)            Disable the hessian check (mostly for
                                    testing)

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