MD DaVis
Introduction
MD DaVis is a tool for comparative analysis of molecular dynamics simulations of proteins.
Documentation: https://md-davis.readthedocs.io
Features
- Free energy landscape
- Residue properties plot
- Surface electrostatics
- Electric field dynamics
- H-bond/Contact matrix
System Requirements
- A 64-bit operating system
- A Python 3 installation with version ≥ 3.7
Installation
The easiest installation method is with
Anaconda or
Miniconda.
Create a conda environment called md-davis with all required dependencies using the following command:
conda env create djmaity/md-davis
Activate the environment with:
conda activate md-davis
Install MD DaVis in this environment using:
pip install md-davis
For detailed installation instructions, see: https://md-davis.readthedocs.io/en/latest/guides/install.html
Dependencies
The following tools required for full functionality will have to be obtained separately.
Usage
Remember to activate the md-davis environment before using MD DaVis.
conda activate md-davis
The MD DaVis GUI can be invoked with:
md-davis-gui
The MD DaVis CLI can be called with:
md-davis
The MD DaVis package can be used in a Python script with an import statement:
import md_davis
Author
Dibyajyoti Maity - www.djmaity.com
1 maintainer
Metadata
1 maintainer
Release files for md-davis 0.4.1
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| File | Size | Uploaded | Provenance | Actions |
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| md_davis-0.4.1.tar.gz | 113.7 kB | Without provenance | Details for md_davis-0.4.1.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
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| md_davis-0.4.1-py2.py3-none-any.whl | Python 2, Python 3 | none | any | Details for md_davis-0.4.1-py2.py3-none-any.whl |
Total release size: 241.3 kB
Release files / md_davis-0.4.1.tar.gz
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| Tags | Source |
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Release files / md_davis-0.4.1-py2.py3-none-any.whl
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| Size | 127.5 kB |
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