csg_stat - Man Page

csg_stat [Options]

csg_stat [--help]

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.

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

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

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.