gmx_MMPBSA | gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculat

by Valdes-Tresanco-MS Python Version: v1.6.1 License: GPL-3.0

X-Ray Key Features Code Snippets Community Discussions Vulnerabilities Install Support

kandi X-RAY | gmx_MMPBSA Summary

gmx_MMPBSA is a Python library. gmx_MMPBSA has no bugs, it has no vulnerabilities, it has build file available, it has a Strong Copyleft License and it has low support. You can install using 'pip install gmx_MMPBSA' or download it from GitHub, PyPI.

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files. It works with all GROMACS versions along with AmberTools20 or 21.

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Quality

Security

License

Reuse

Support

gmx_MMPBSA has a low active ecosystem.

It has 141 star(s) with 54 fork(s). There are 8 watchers for this library.

It had no major release in the last 12 months.

There are 34 open issues and 305 have been closed. On average issues are closed in 33 days. There are no pull requests.

It has a neutral sentiment in the developer community.

The latest version of gmx_MMPBSA is v1.6.1

Quality

gmx_MMPBSA has no bugs reported.

Security

gmx_MMPBSA has no vulnerabilities reported, and its dependent libraries have no vulnerabilities reported.

License

gmx_MMPBSA is licensed under the GPL-3.0 License. This license is Strong Copyleft.

Strong Copyleft licenses enforce sharing, and you can use them when creating open source projects.

Reuse

gmx_MMPBSA releases are available to install and integrate.

Deployable package is available in PyPI.

Build file is available. You can build the component from source.

Top functions reviewed by kandi - BETA

kandi has reviewed gmx_MMPBSA and discovered the below as its top functions. This is intended to give you an instant insight into gmx_MMPBSA implemented functionality, and help decide if they suit your requirements.

Return a dict of cmdclass based on cmdclass
Extract version information from setup py
Build a ConfigParser from a given root
Get project root directory
Returns a list of AASK data for the analysis
Calculate the decomp energy for a given model
Return the binding binding
Get start and end frame index
Load information from a Gmx file
Restore the tree
Mutate a residue
Add a new namelist
Extract changes from osett
Uses GMXML
Create the average PDB
Save figure
Scans the setup py py py
Run the calculation
Query the exe
Set up the parameters
Main entry point for gmx
Get the data
Create versioneer config file
Sets up the data
Get information about files
Extract version information from the VCS

Get all kandi verified functions for this library.

gmx_MMPBSA Key Features

No Key Features are available at this moment for gmx_MMPBSA.

gmx_MMPBSA Examples and Code Snippets

No Code Snippets are available at this moment for gmx_MMPBSA.

Community Discussions

No Community Discussions are available at this moment for gmx_MMPBSA.Refer to stack overflow page for discussions.

Community Discussions, Code Snippets contain sources that include Stack Exchange Network

Vulnerabilities

No vulnerabilities reported

Install gmx_MMPBSA

You can install using 'pip install gmx_MMPBSA' or download it from GitHub, PyPI.
You can use gmx_MMPBSA like any standard Python library. You will need to make sure that you have a development environment consisting of a Python distribution including header files, a compiler, pip, and git installed. Make sure that your pip, setuptools, and wheel are up to date. When using pip it is generally recommended to install packages in a virtual environment to avoid changes to the system.

Support

For any new features, suggestions and bugs create an issue on GitHub. If you have any questions check and ask questions on community page Stack Overflow .

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