dihedral.py

usage: dihedral.py [-h]
                   [-if {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}]
                   [-m atom1 atom2 atom3 atom4]
                   [-c atom1 atom2 atom3 atom4 increment]
                   [-s atom1 atom2 atom3 atom4 angle] [-r]
                   [-o output destination]
                   [input file [input file ...]]

measure or modify torsional angles

positional arguments:
  input file            a coordinate file

optional arguments:
  -h, --help            show this help message and exit
  -if {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}, --input-format {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}
                        file format of input - xyz is assumed if input is stdin
  -m atom1 atom2 atom3 atom4, --measure atom1 atom2 atom3 atom4
                        measure and print the torsional angle (1-indexed)
  -c atom1 atom2 atom3 atom4 increment, --change atom1 atom2 atom3 atom4 increment
                        change torsional angle by the amount specified
  -s atom1 atom2 atom3 atom4 angle, --set atom1 atom2 atom3 atom4 angle
                        set dihedral to the amount specified
  -r, --radians         work with radians instead of degrees
  -o output destination, --output output destination
                        output destination
                        $INFILE will be replaced with the name of the input file
                        Default: stdout