Trajectory Iterative pKa Predictor
Project description
TrIPP: Trajectory Iterative pKa Predictor
TrIPP is a Python tool based on PROPKA to calculate the pKa values during Molecular Dynamics trajectories.
Prerequisites
This project requires Python (version 3.7 or later). To make sure you have the right version available on your machine, try running the following command.
$ python --version
Python 3.7
Table of contents
Getting Started
These instructions will get you a copy of the project up and running on your local machine for analysis and development purposes.
Installation
Usage
Workflow
Input for main class Trajectory:
- Molecular Dynamics trajectory
- Topology File
- CPU cores
Input for run method:
- name of output file
- extract_surface_data boolean
- chain identifier
- mutation integer or list of integers
Output:
- .csv file containing the pKa values
- .csv file containing surface data
Authors
- Christos Matsingos - chmatsingos
- Arianna Fornili fornililab
License
The library is licensed by GPL-3.0
Project details
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