MDbrew

MDBrew is a Python library designed for efficient post-processing and analysis of trajectory and physical property data generated from molecular dynamics simulations.

Installation

pip install mdbrew

git clone https://github.com/minu928/mdbrew.git
cd mdbrew
pip install .

Example

from mdbrew.io import read

trjfile = "somewhere.gro"
mdstates = read(trjfile, frames=0)
print(f"{mdstates=}")