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.
Written and maintained by the VOTCA Development Team <firstname.lastname@example.org>
Copyright 2009-2021 The VOTCA Development Team (http://www.votca.org)
- Performs tasks that are needed for simple Boltzmann inversion in an
- 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
- Prints atoms that are read from a topology file to help debug atom
- Performs force matching (also called multiscale
- Create skeleton for gromacs topology based on atomistic topology and a
- 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).
Licensed under the Apache License, Version 2.0 (the
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