parmed.tinker.system module¶

This module contains the following classes:

TinkerAnalout - Reads the output from the “analyze” command

class parmed.tinker.system.TinkerAnalout(fname=None)[source]¶

Bases: object

Reads the output of “analyze” to determine system parameters

Methods

read(fname)

Reads the analout file

atom_inter_flags = {'Angle Bends': 'nangle', 'Angle-Angles': 'nangang', 'Atomic Partial Charges': 'nion', 'Atoms in System': 'natom', 'Bond Dipole Moments': 'ndipole', 'Bond Stretches': 'nbond', 'Conjugated Pi-Bonds': 'nbpi', 'Improper Dihedrals': 'niprop', 'Improper Torsions': 'nitors', 'Number of 1-2 Pairs': 'pair12', 'Number of 1-3 Pairs': 'pair13', 'Number of 1-4 Pairs': 'pair14', 'Number of 1-5 Pairs': 'pair15', 'Out-of-Plane Bends': 'nopbend', 'Out-of-Plane Distances': 'nopdist', 'Pi-Orbital Torsions': 'npitors', 'Pisystem Atoms': 'norbit', 'Polarizable Multipoles': 'npole', 'Stretch-Bends': 'nstrbnd', 'Stretch-Torsions': 'nstrtor', 'Torsion-Torsions': 'ntortor', 'Torsional Angles': 'ntors', 'Urey-Bradley': 'nurey'}¶