region_comparison: Region Comparison

In BradyAJohnston/mdfret: Processing and Plotting of MD Data

Region Comparison

Description

Compares a specfic section of a structure (region) along the entirety of the structure across multiple frames in a bio3d object.

Usage

region_comparison(
  bound_pdb,
  apo_pdb,
  frames_model,
  num_segments,
  ncore = 6,
  fit = T
)

Arguments

bound_pdb	The bound_pdb reference structure.
apo_pdb	The apo_pdb reference structure.
frames_model	The bio3d model that contains the frames to be analysed.
num_segments	Number of segments to split the AA chain into.
ncore	Number of cores to parallelise the workload (defaults to 6). Requires package parallel.
fit	Whether or not to fit the structures prior to calculating the RMSD values.

Details

Returns a dataframe with corresponding frames, rmsds and regions.

BradyAJohnston/mdfret documentation built on April 16, 2022, 8:32 a.m.