oracular (1) csg_reupdate.1.gz

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

AUTHORS

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

COPYRIGHT

       Copyright 2009-2024 The VOTCA Development Team (http://www.votca.org)

       Licensed under the Apache License, Version 2.0 (the "License"); you may not use this  file except in
       compliance with the License.  You may obtain a copy of the License at

              http://www.apache.org/licenses/LICENSE-2.0

       Unless  required by applicable law or agreed to in writing, software distributed under the License is
       distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY  KIND, either  express  or
       implied.   See  the  License  for  the  specific  language  governing permissions and limitations under
       the License.