mythos.simulators.gromacs.utils

Utilities for the GROMACS simulator.

Attributes

ANGSTROMS_TO_NM

logger

Functions

read_trajectory_mdanalysis(...)

Read a GROMACS trajectory using MDAnalysis.

Module Contents

mythos.simulators.gromacs.utils.ANGSTROMS_TO_NM = 0.1
mythos.simulators.gromacs.utils.logger
mythos.simulators.gromacs.utils.read_trajectory_mdanalysis(topology_file: pathlib.Path, trajectory_file: pathlib.Path) → mythos.simulators.io.SimulatorTrajectory[source]

Read a GROMACS trajectory using MDAnalysis.

Parameters:

  • topology_file – Path to the topology file (e.g., output.tpr).

  • trajectory_file – Path to the trajectory file (e.g., output.trr).

Returns:

SimulatorTrajectory containing the rigid body trajectory data.