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
1 maintainer
Metadata
1 maintainer
Release files for RCBS.py 0.2.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| RCBS.py-0.2.0.tar.gz | 13.1 kB | Details |
Release files / RCBS.py-0.2.0.tar.gz
| Download URL | RCBS.py-0.2.0.tar.gz |
|---|---|
| Size | 13.1 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
62fb6abc6957f728643aa4a884ad4c5dd04e9a43b6f6749fcef7b0856181407b
|
|
BLAKE2b-256 checksum How to use checksums |
2231b116cfb66d7f1850870f8de311651d3f33b25432ec72a56435fa76fa7936
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.2 CPython/3.8.13
|
