headgroup_hydration

Headgroup hydration analysis using RDFs.

func_volume_frame(atomgroup, *_args) → float

paramatomgroup

param_args

= ()

Returns

float

func_first_minimum(r, g_r) → float

paramrnp.ndarray

paramg_rnp.ndarray

Returns

float

funcheadgroup_hydration(simulation, *, start_ns=100.0, stride=5, r_max=10.0, n_bins=200, backend='multiprocessing', n_workers=4) → pd.DataFrame

Compute headgroup-water RDFs and hydration numbers.

paramsimulationSimulation

Simulation instance with universe and build input.

paramstart_nsfloat | None

= 100.0

Start time for analysis in ns.

paramstrideint

= 5

Frame stride.

paramr_maxfloat

= 10.0

Maximum distance for RDF in Angstrom.

paramn_binsint

= 200

Number of RDF bins.

parambackendstr

= 'multiprocessing'

MDAnalysis backend for parallel execution.

paramn_workersint

= 4

Number of workers for parallel execution.

Returns

pandas.DataFrame

Columns: resname, r, g_r, hydration_number, first_min_r.