trj2pdb: Extract frame to pdb

In SOMMD: Self Organising Maps for the Analysis of Molecular Dynamics Data

Extract frame to pdb

Description

Extract a trj frame to a pdb object

Usage

trj2pdb(trj, frame, filename)

Arguments

trj	a trj object.
frame	the frame to extract.
filename	for the output pdb file

Value

a pdb object of the selected frame

Called for its effect.

Author(s)

Stefano Motta [e-mail]

Examples

# Read the trajectory
trj <- read.trj(trjfile = system.file("extdata", "HIF2a-MD.xtc", package = "SOMMD"),
  topfile = system.file("extdata", "HIF2a.gro", package = "SOMMD"))
# Write the pdb file for a specific frame
trj2pdb(trj = trj, frame=5, filename = tempfile(fileext = '.pdb' ))

SOMMD documentation built on Oct. 2, 2024, 5:07 p.m.