compare_frames: Compare Frames

In BradyAJohnston/mdfret: Processing and Plotting of MD Data

Compare Frames

Description

For comparison within bio3d frame objects. Comparing particular regions within a structure across a set of frames. Compares to an apo and bound structures that produces a dataframe with calculated rmsd values.

Usage

compare_frames(
  bound_pdb,
  apo_pdb,
  frames_model,
  selection,
  string = "calpha",
  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.
selection	Numeric AA selection of the model
string	Selection string for atom.select.pdb (default is "calpha")
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 and rmsds.

Examples

dis_Res(some_pdb, 91, 371)

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