intratorsion calculates a histogram of angles, from -180 to +180, for a single torsion angle in a given species.

Related programs:

  • To calculate a torsion angle formed between two species, see intertorsion.
  • To calculate a torsion angle map between two torsions, see intratorsion2.
  • To calculate average geometry parameters (not histograms), see geom.

Basic Usage

intratorsion <HISTORYfile> <OUTPUTfile> <sp> <i> <j> <k> <l>

Where:

  • <HISTORYfile> is the name of the DL_POLY HISTORY file
  • <OUTPUTfile> is the name of the DL_POLY OUTPUT file
  • <sp> is the integer index of the target species
  • <i> is the integer index of the atom 'i' in the torsion i-j-k-l
  • <j> is the integer index of the atom 'j' in the torsion i-j-k-l
  • <k> is the integer index of the atom 'k' in the torsion i-j-k-l
  • <l> is the integer index of the atom 'l' in the torsion i-j-k-l

Switches

None.

Output Files

The torsion angle histogram is written to a file named after the input + <HISTORYfile>, ending with <i>-<j>-<k>-<l>.tors.