dihe.trj: Dihedral angles from Molecular Dynamics in Matrix

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

Description

Wrap for torsion.xyz from bio3d package to compute dihedral angles and return them in a convinient matrix format

Usage

dihe.trj(pdb, trj, dihesel, sub)

Arguments

pdb	structure object from read.pdb,
trj	trajector object form read.dcd,
dihesel	selection string for atom.select(),
sub	deprecate (to check)

Examples

pdb=protein.pdb
trj=protein.trj
L81.chi <- "//81///N,CA,CB,CG/"
ts(
  torsion.dcd(
     pdb=pdb, trj=dcd,
     L81.chi, subunits)
deltat=0.5,start=10)

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