dihedralinfo | dihedrals | printdihedrals

Print dihedral info for selected atoms.

dihedralinfo [parm <name> | parmindex <#> | <#>] [<mask>] [and]

Print dihedral information of atoms in <mask> for selected topology (first loaded topology by default) with format:

#Dihedral pk phase pn atoms

where #Dihedral is the internal dihedral index, pk is the dihedral force constant, phase is the dihedral phase, pn is the dihedral periodicity, and atoms shows the names of the atoms involved in the angle with format :<residuenum>@<atom name>, followed by the atom indices involved in a comma-separated list. In addition if the dihedral is an end dihedral, improper dihedral, or both it will be prefaced with an E, I, or B respectively. Atom types will be shown in the last column.

If the and keyword is specified then printed dihedrals must contain all atoms specified in the <mask>. For example, to only get dihedrals containing the atom types N3, CT, and OH:

dihedrals @%N3,CT,OH and