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Martinize2 and vermouth: The ultimate resolution transformation tools
Martinize2 is a rewrite of Martinize. It is aimed at producing coarse-grained structures and topologies from an atomistic structure. Martinize is primarily developed for the Martini coarse-grained force field and the Gromacs simulation engine. However the architecture of the program will allow us to support a broader range of force fields and simulation engines in the future.
Vermouth (for VERsatile, MOdular, and Universal Tranformation Helper) is the python library that powers Martinize2. It allows to describe and apply transformation on molecular structures and topologies using graph algorithms.
Martinize2 and Vermouth are under developpement. Bugs can occur. If you encounter an issue, please report it on https://github.com/marrink-lab/vermouth-martinize/issues. Carefully check your input and output files before using them; read the messages displayed by the program.
Martinize2 and vermouth require python 3.5 or greater. They can be installed
pip install git+https://github.com/marrink-lab/vermouth-martinize.git#vermouth
The behavior of the
pip command can vary depending of the specificity of your
python installation. See the documentation on installing a python
package to learn more.
Installing Martinize2 and vermouth with
pip adds the
martinize2 program to
the research PATH. You can see the available option of the program by running:
At the moment, martinize2 tries to reproduce the interface of the original
Martinize. You can find explanations on how to use Martinize on the Martini
tutorials; in most cases, replacing calls to
martinize.py by calls to
martinize2 should produce similar results.
The documentation of the vermouth python library will come soon.
Martinize2 and vermouth are distributed under the Apache 2.0 license.
Copyright 2018 University of Groningen 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.
The full text of the license is available in the source repository.
The development of Martinize2 and vermouth is done on github. Contributions are welcome as bug reports and pull requests. Note however that the decision of whether or not contributions can give authorship on the resulting academic paper is left to our sole discretion.
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