votca-csg(7)

NAME

votca-csg - The VOTCA coarse-graining engine

DESCRIPTION

Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) is a package intended to reduce the amount of routine work when doing systematic coarse-graining of various systems. The core is written in C++. Iterative methods are implemented using bash + perl.

Please visit the program site at __http://www.votca.org__.

SYNOPSIS

The following commands make up the votca-csg suite. Please refer to their individual man pages for further details.

csg_boltzmann
    Performs tasks that are needed for simple Boltzmann inversion in an interactive environment.

csg_call
    Calls script from the interactive framework for the user.

csg_density
    Calculates all kind of density profiles.

csg_dlptopol
    Create skeleton for dlpoly topology based on atomistic topology and a mapping file.

csg_dump
    Prints atoms that are read from a topology file to help debug atom naming.

csg_fmatch
    Performs force matching (also called multiscale coarse-graining).

csg_gmxtopol
    Create skeleton for gromacs topology based on atomistic topology and a mapping file.

csg_imc_solver
    Is internally called by inversion scripts to solve matrix equation for inverse Monte Carlo (imc).

csg_inverse
    Starts the script to run iterative Boltzmann inverse (ibi) or inverse Monte Carlo (imc), etc.

csg_map
    Map a reference trajectory to a coarse-grained trajectory.

csg_property
    Helper program called by inverse scripts to parse xml file.

csg_resample
    Changes grid + interval and interpolated any sort of table files.

csg_reupdate
    Reform the relative entropy update in inverse scripts.

csg_stat
    Calculates all kind of distribuions (bonded + non-bonded).

AUTHORS

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

COPYRIGHT

Copyright 2009-2021 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.