Python package useful for analysing MD trajectories and creating QM/MM models built on top of MDAnalysis. All MD formats compatible with MDAnalysis are compatible with RCBS, while QM/MM capacities are compatible with ChemShell. The aim of this package is to develop an easy-to-use way to analyse MD trajectories, while keeping a good performance.
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 .
Project details
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