A tool for GROMACS results analysis and visualization
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
Type dit help for more messages.
Install
This tool is a python library which you can install it by pip.
pip install DuIvyTools
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:
- ndx_show
- ndx_rm_dup
- ndx_rm
- ndx_preserve
- ndx_add
- ndx_combine
- ndx_rename
For .mdp file:
- mdp_gen
For help messages:
- help
Cite
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