coord.data.frame.R: Atom coordinates to data frame

In s-cosseddu/RMD: General function to analyse MD simulations

Description

Create a data frame with the cordinates of the selected atoms. It is based on bio3d functions.

Usage

coord.data.frame.R(pdb, trj = NULL, sel_string)

Arguments

pdb	Structure object of class pdb as read by read.pdb() funcion of bio3d lib.
trj	(Optional) trajectory as read by read.dcd() funcion of bio3d lib.
sel_string	Selection of atom for bio3d function atom.select(), refer to manual (es. "///71///CD/")

Examples

pot.pdb <- read.pdb(pot.pdbfile)
pot.trj <- read.dcd(pot.dcdfile)
K80 <- "///80///K/"
coord.data.frame (pot.pdb, pot.trj, K80)

s-cosseddu/RMD documentation built on May 28, 2019, 10:46 a.m.