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.