Skip to main content
Join the official 2019 Python Developers SurveyStart the survey!

No project description provided

Project description

Martinize2 and vermouth: The ultimate resolution transformation tools

Build Status codecov Documentation Status

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.

Disclaimer

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.

Installation

Martinize2 and vermouth require python 3.5 or greater. They can be installed using the pip command:

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.

Basic usage

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:

martinize2 -h

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.

License

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.

Contributions

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.

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Files for vermouth, version 0.3.1
Filename, size File type Python version Upload date Hashes
Filename, size vermouth-0.3.1.tar.gz (1.3 MB) File type Source Python version None Upload date Hashes View hashes

Supported by

Elastic Elastic Search Pingdom Pingdom Monitoring Google Google BigQuery Sentry Sentry Error logging AWS AWS Cloud computing DataDog DataDog Monitoring Fastly Fastly CDN SignalFx SignalFx Supporter DigiCert DigiCert EV certificate StatusPage StatusPage Status page