trj2pdb {SOMMD} | R Documentation |
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 stefano.motta@unimib.it
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' ))
[Package SOMMD version 0.1.2 Index]