Calculates a 2D map (histogram) between two torsion angles on the same species.

Related programs:

  • To calculate a torsion angle formed between two species, see intertorsion.
  • To calculate a single torsion angle histogram, see intratorsion.
  • To calculate average geometry parameters (not histograms), see geom.

Basic Usage

intratorsion2 <HISTORYfile> <OUTPUTfile> <sp> <i1> <j1> <k1> <l1> <i2> <j2> <k2> <l2>

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
  • <i1> is the integer index of the atom 'i' in the first torsion i-j-k-l
  • <j1> is the integer index of the atom 'j' in the first torsion i-j-k-l
  • <k1> is the integer index of the atom 'k' in the first torsion i-j-k-l
  • <l1> is the integer index of the atom 'l' in the first torsion i-j-k-l
  • <i2> is the integer index of the atom 'i' in the second torsion i-j-k-l
  • <j2> is the integer index of the atom 'j' in the second torsion i-j-k-l
  • <k2> is the integer index of the atom 'k' in the second torsion i-j-k-l
  • <l2> is the integer index of the atom 'l' in the second 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 <i1>-<j1>-<k1>-<l1>_<i2>-<j2>-<k2>-<l2>.tors2.