RCBS.py 0.2.0

Python package useful for analysing MD trajectories and creating QMMM models built on top of MDAnalysis.

RCBS.py

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

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