; This is the .itp file for DP6-PPV polymer. 26.07.2007. Lukyanov Alexander. [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 3 yes 0.5 0.5 [ atomtypes ] ; eps,kJ/mol sigma, nm ; name mass charge ptype sigma eps CM 12.01100 0.000 A 3.55000e-01 3.17984e-01 CA 12.01100 0.000 A 3.55000e-01 2.92880e-01 CE 12.01100 0.000 A 3.55000e-01 2.92880e-01 HC 1.00800 0.000 A 2.42000e-01 1.25520e-01 HA 1.00800 0.000 A 2.42000e-01 1.25520e-01 CS 14.02700 0.000 A 0.3905 0.494 CT 15.03500 0.000 A 0.3905 0.732 [ bondtypes ] ; i j func b0 kb CM CM 1 0.13500 459403.2 CA CA 1 0.14000 392459.2 CE CM 1 0.14700 357313.6 CE CA 1 0.14000 392459.2 CA HA 1 0.10900 307105.6 CM HC 1 0.10900 284512.0 CA CS 1 0.15100 265265.6 CS CS 1 0.15300 334720. CS CT 1 0.15300 334720. [ angletypes ] CA CA CA 1 120.000 527.184 CA CE CA 1 120.000 527.184 CA CA CE 1 120.000 527.184 CA CE CM 1 120.000 585.760 CE CM CM 1 127.100 711.280 CE CM HC 1 115.000 292.880 CM CM HC 1 118.700 292.880 CA CA HA 1 120.000 292.880 CE CA HA 1 120.000 292.880 CA CA CS 1 120.000 585.760 CE CA CS 1 120.000 585.760 CA CS CS 1 114.000 527.184 CS CS CS 1 109.470 502.100 CS CS CT 1 109.470 502.100 [ dihedraltypes ] #define dih_biphenyl 8.60175 0.0 -30.8108 0.0 21.6759 0.0 #define dih1_SideChain -4.22067 -0.02672 9.44192 0.47823 -5.15457 -0.46984 #define dih2_SideChain 8.61 17.45 1.14 -27.2 0.0 0.0 ; improper dihedrals to keep the rings flat CA CA CA CA 2 0.00000 167.4000 CA CA CE CA 2 0.00000 167.4000 CA CA CA CE 2 0.00000 167.4000 CE CA CA CE 2 0.00000 167.4000 ; improper dihedrals to keep the hydrogens flat CA CA CA HA 2 0.00000 167.4000 CA CE CA HA 2 0.00000 167.4000 CA CA CE HA 2 0.00000 167.4000 CM CE CM HC 2 0.00000 167.4000 CM CM CE HC 2 0.00000 167.4000 ; improper dihedrals to keep the alkyl chains CA CA CA CS 2 0.00000 170.6000 CA CE CA CS 2 0.00000 170.6000 CA CA CE CS 2 0.00000 170.6000 ; improper dihedrals between the monomers: CE CA CA CM 2 0.00000 270.00000 ; proper dihedrals between the monomers ; j k func phi0 cp mult ; CA CE CM CM 1 180.0 12.80 2 ; CE CM CM CE 1 180.000 30.000 2 #define dih1_conun 0.00 0.00 -14.00 0.00 0.00 0.00 #define dih2_conun 0.00 0.00 -60.00 0.00 0.00 0.00