MD Features

MDFeature(integrator, n_run[, …])

The matlantis-feature for molecular dynamics simulation.

ComplexNEMDViscosityFeature(integrator, n_run)

The matlantis-feature for calculating viscosity related properties.

ComplexNEMDThermalConductivityFeature(…[, …])

The matlantis-feature for calculating the thermal conductivity from the non-equilibrium MD trajectory.

PostMDDiffusionFeature()

The matlantis-feature for calculating the diffusion coefficient using the MD trajectory.

PostEMDViscosityFeature()

The matlantis-feature for calculating the viscosity and related properties, using the equilibrium MD trajectory.

PostNEMDViscosityFeature()

Feature class for calculating the viscosity and related properties, using the non-equilibrium MD trajectory.

PostNEMDThermalConductivityFeature()

The matlantis-feature for calculating the thermal conductivity from the non-equilibrium MD trajectory.

PostMDSpecificHeatFeature()

The matlantis-feature for calculating the specific heat from the MD trajectories at different temperatures.

PostMDThermalExpansionFeature()

The matlantis-feature for calculating the thermal expansion from the MD trajectories at different temperatures.

matlantis_features.features.md.ase_integrators

matlantis_features.features.md.ase_simulation

matlantis_features.features.md.md_extensions

matlantis_features.features.md.md_simulation_base

matlantis_features.features.md.post_features.diffusion

matlantis_features.features.md.post_features.nemd_viscosity

matlantis_features.features.md.post_features.rnemd_extension

matlantis_features.features.md.post_features.thermal_expansion