atominfo | atoms | printatoms

Print details for selected atoms

atominfo [parm <name> | parmindex <#> | <#>] [<mask>]

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

#Atom Name #Res Name #Mol Type Charge Mass GBradius El [rVDW] [eVDW]

where #Atom is the internal atom index, the first Name column is the atom name, #Res is the atom’s residue number,the second Name column is residue name, #Mol is the atom’s molecule number, Type is the atom’s type (certain topologies only), Charge is the atom charge (in units of electron charge), Mass is the atom’s mass (in amu), GBradius is the generalized Born radius of the atom (Amber topologies only), and El is the 2 character element string.

The final two columns are only shown if the topology contains non-bonded parameters: rVDW is the atom’s Lennard-Jones radius and eVDW is the atom’s Lennard-Jones epsilon.