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A Tool to process the result files of GMX MD.

Home Page: https://duivytools.readthedocs.io/

License: GNU General Public License v3.0

Python 100.00%

duivytools's Introduction

DuIvyTools

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DuIvyTools (DIT) is a simple analysis and visualization tool for GROMACS result files (.xvg, .xpm, .ndx, .mdp).

This tool can perform data visualization and convertion, and may be able to cover daily simple tasks when analyzing results of molecular dynamics simulations by GROMACS.

Intro

The usage of DIT is similar to GMX, type dit and followed by commands and parameters, like:

dit xvg_show -f test.xvg
dit xpm_show -f test.xpm -ip

Type dit help for more messages.

visit https://github.com/CharlesHahn/DuIvy/tree/master/Articles/20220310-DIT for more introductions in Chinese.

Install

This tool is a python3 library which you can install it by pip.

pip install DuIvyTools

Commands

This tool contains quite a lot commands.

For XVG files:
    xvg_show, xvg_compare, xvg_ave, xvg_mvave, xvg2csv, xvg_rama
    xvg_show_distribution, xvg_show_stack, xvg_show_scatter
    xvg_energy_compute, xvg_combine, xvg_ave_bar, xvg_box
For XPM files:
    xpm_show, xpm2csv, xpm2gpl
For NDX files:
    ndx_show, ndx_rm_dup, ndx_rm, ndx_preserve
    ndx_add, ndx_combine, ndx_rename
For MDP files:
    mdp_gen
Others:
    find_center, pipi_dist_ang, hbond, mol_map, dccm_ascii
Matplotlib Style:
    show_style