Python package useful for analysing MD trajectories and creating QMMM models built on top of MDAnalysis.
Project description
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
-
Clone the repository in you local machine
git clone https://github.com/dynamicsUAB/RCBS.py.git
-
Move to the folder
cd RCBS.py
-
Install the package using pip or pip3
pip install RCBS.py
Project details
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.