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MDHelper 1.0.0 documentation
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        • get_scaling_factors
      • utility
        • optimize_pme
    • plot
      • axis
        • set_up_tabular_legend
      • color
        • adjust_lightness
      • rcparam
        • update
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mdhelper¶

MDHelper¶

A batteries-included toolkit of analysis modules and helper functions for molecular dynamics (MD) simulations.

mdhelper.algorithm

General algorithms

mdhelper.analysis

Simulation trajectory analysis

mdhelper.fit

Curve fitting

mdhelper.lammps

LAMMPS tools

mdhelper.openmm

OpenMM tools

mdhelper.plot

Plotting settings and tools

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