- unstable 2022-3
|votca-csg(7)||Miscellaneous Information Manual||votca-csg(7)|
votca-csg - The VOTCA coarse-graining engine
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__.
The following commands make up the votca-csg suite. Please refer to their individual man pages for further details.
- Performs tasks that are needed for simple Boltzmann inversion in an interactive environment.
- Calls script from the interactive framework for the user.
- Calculates all kind of density profiles.
- Create skeleton for dlpoly topology based on atomistic topology and a mapping file.
- Prints atoms that are read from a topology file to help debug atom naming.
- Performs force matching (also called multiscale coarse-graining).
- Create skeleton for gromacs topology based on atomistic topology and a mapping file.
- Is internally called by inversion scripts to solve matrix equation for inverse Monte Carlo (imc).
- Starts the script to run iterative Boltzmann inverse (ibi) or inverse Monte Carlo (imc), etc.
- Map a reference trajectory to a coarse-grained trajectory.
- Helper program called by inverse scripts to parse xml file.
- Changes grid + interval and interpolated any sort of table files.
- Reform the relative entropy update in inverse scripts.
- Calculates all kind of distribuions (bonded + non-bonded).
Written and maintained by the VOTCA Development Team <firstname.lastname@example.org>
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
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.
|2022/05/01||VOTCA Development Team|