RCBS.py

Name	RCBS.py JSON
Version	0.2.0 JSON
	download
home_page	https://github.com/dynamicsUAB/RCBS.py
Summary	Python package useful for analysing MD trajectories and creating QMMM models built on top of MDAnalysis.
upload_time	2022-12-20 13:08:29
maintainer
docs_url	None
author	Miquel Canyelles Niño
requires_python
license
keywords	biochemistry simulations mdanalysis molecular dynamics
VCS
bugtrack_url
requirements	MDAnalysis pyyaml numpy tqdm
Travis-CI	No Travis.
coveralls test coverage	No coveralls.

            # RCBS.py

[![GitHub release (latest by date)](https://img.shields.io/github/v/release/dynamicsUAB/RCBS.py)](https://github.com/dynamicsUAB/RCBS.py)
[![PyPI](https://img.shields.io/pypi/v/RCBS.py)](https://pypi.org/project/RCBS.py/)
![GitHub](https://img.shields.io/github/license/dynamicsUAB/RCBS.py)
[![MDAnalysis](https://img.shields.io/badge/Powered%20by-MDAnalysis-lightgray.svg)](https://www.mdanalysis.org)

## Description

RCBS.py (Reactivity of Chemical and Biochemical Systems) is a Python package that contains several scripts and functions which try to simplify the analysis of MD simulations and, from these, to prepare the system to carry out QM/MM simulations using ChemShell. MD simulations analysis has been built in top of the MDAnalysis python package.

The package is divided into two main modules: *md_analyser* and *qmmm_setup*.

### md_analyser

This module form RCBS.py is useful for performing analysis of MD trajectories in a simple way.

## Installation

### Using pip

```bash
pip install RCBS.py
```

### From source code

1. Clone the repository in you local machine

    ```git clone https://github.com/dynamicsUAB/RCBS.py.git```
2. Move to the folder

    ```cd RCBS.py```
3. Install the package using pip or pip3

    ```pip install RCBS.py```



            

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