A Python interface library (Qpyl) and a bunch of useful command line tools for Q, your friendly EVB simulation package.
- Library/parameter file conversion (oplsaa, amber).
- FEP file generation for EVB simulations.
- Input generation (MD, FEP, EVB).
- EVB mapping and automatic fitting of EVB parameters.
- Output parsing/analysis (MD, FEP, EVB).
Working on it, jeez...
Please contribute, I pay in beer/pizza/karma points...
The tools pride themselves on not having any dependencies, except matplotlib which is required only for q_plot.py, a non-essential utility used mostly for debugging.
The only requirement is Python, version 2.7
Note: The tools will likely fail misserably on Windows, since development (and testing) is done exclusively on GNU/Linux.
Clone this repository to your favourite directory:
mkdir -p ~/bin && cd ~/bin
git clone https://github.com/mpurg/qtools
Add this to your ~/.bashrc or ~/.bash_profile:
source $HOME/bin/qtools/qtools_init.sh
Run the config script:
qscripts_config.py
Bugs, suggestions and questions: miha.purg@gmail.com
Paul Bauer (paul.bauer@icm.uu.se)