mdtoolbelt

Tools por MD post-processing

Important: PIP only installs the package. All the dependencies must be installed separately. To perform a complete installation, please use ANACONDA.

Conversions

Convert structure and trajectory files from one format to another

Python

from mdtoolbelt.conversions import convert

convert(input_trajectory_filepath='trajectory.xtc', output_trajectory_filepath='trajectory.dcd')

Bash

mdtb convert -it trajectory.xtc -ot trajectory.dcd