# Single layer: C1 = Atom('C') C2 = Atom('C') C3 = Atom('C') C4 = Atom('C') C5 = Atom('C') C6 = Atom('C') H1 = Atom('H') H2 = Atom('H') H3 = Atom('H') H4 = Atom('H') H5 = Atom('H') H6 = Atom('H') b12 = Bond(C1, C2) b23 = Bond(C2, C3) b34 = Bond(C3, C4) b45 = Bond(C4, C5) b56 = Bond(C5, C6) b61 = Bond(C6, C1) hb1 = Bond(C1, H1) hb2 = Bond(C2, H2) hb3 = Bond(C3, H3) hb4 = Bond(C4, H4) hb5 = Bond(C5, H5) hb6 = Bond(C6, H6) da1 = Dihedral(C1,C2,C3,C4,60*deg) da2 = Dihedral(C2,C3,C4,C5,-60*deg) dh1 = Dihedral(C3,C2,C1,H1,180*deg) dh2 = Dihedral(C6,C1,C2,H2,180*deg) dh3 = Dihedral(C1,C2,C3,H3,180*deg) dh4 = Dihedral(C6,C5,C4,H4,180*deg) dh5 = Dihedral(C3,C4,C5,H5,180*deg) dh6 = Dihedral(C4,C5,C6,H6,180*deg) amber_atom_type = {C1: 'CT', C2: 'CT', C3: 'CT', C4: 'CT', C5: 'CT', C6: 'CT', H1: 'HC', H2: 'HC', H3: 'HC', H4: 'HC', H5: 'HC', H6: 'HC'} # somewhat arbitrary charges amber_charge = {C1: 0.,C2: 0.,C3: 0.,C4: 0.,C5: 0.,C6: 0.,\ H1: 0.1, H2: 0.1, H3: 0.1, H4: 0.1, H5: 0.1, H6: 0.1} dC1a = DanglingBond(C1, Dihedral(None,C1,C6,C5,-60*deg)) dC2a = DanglingBond(C2, Dihedral(C6,C1,C2,None, 60*deg)) dC3a = DanglingBond(C3, Dihedral(C1,C2,C3,None,-60*deg)) dC4a = DanglingBond(C4, Dihedral(C2,C3,C4,None, 60*deg)) dC5a = DanglingBond(C5, Dihedral(C3,C4,C5,None,-60*deg)) dC6a = DanglingBond(C6, Dihedral(None,C6,C1,C2, 60*deg)) hookup = Hook(None, [dC1a,dC3a,dC5a]) hookdown = Hook(None, [dC2a,dC4a,dC6a])