Some tools for GMX results analysis
Project description
DuIvyTools
DuIvyTools (DIT): A simple tool for analysis of GROMACS result files(.xvg, .xpm, .ndx, .mdp).
This tool can perform data visualization and convertion, and is able to cover daily 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
Install
This tool is a python library which you can install it by pip.
Commands
This tool contains quite a lot commands.
For .xvg file: - 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 file: - xpm_show - xpm2csv - xpm2gpl - xpm_combine (not recommand to use it)
For .ndx file: - still working on these
For .mdp file: - still working on these
Cite
pass
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
Hashes for DuIvyTools-0.1.0-py3-none-any.whl
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 8f98a763a57b9d00ffc5e31b435c9920fda62d6123f535d48047bd9d9a2e07f8 |
|
| MD5 | e95a33d7866320114c06596ac10df0cd |
|
| BLAKE2b-256 | c73520b81f9e1d8b78731a851d8bb797b3f8b4ebe94ca0f18e90a80207ff0bcf |
