tripp 0.1.9

Trajectory Iterative pKa Predictor

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

• Project Name
  • Prerequisites
  • Table of contents
  • Getting Started
  • Installation
  • Usage
    • Workflow
  • Authors
  • License

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