; lig.top created by rdparm2gmx.pl Sat Dec 2 11:56:56 PST 2006 [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 yes 0.5 0.8333 [ atomtypes ] ;name bond_type mass charge ptype sigma epsilon c3 c3 0.0000 0.0000 A 3.39967e-01 4.57730e-01 h1 h1 0.0000 0.0000 A 2.47135e-01 6.56888e-02 ha ha 0.0000 0.0000 A 2.59964e-01 6.27600e-02 hn hn 0.0000 0.0000 A 1.06908e-01 6.56888e-02 ca ca 0.0000 0.0000 A 3.39967e-01 3.59824e-01 nh nh 0.0000 0.0000 A 3.25000e-01 7.11280e-01 [ moleculetype ] ; Name nrexcl solute 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB 1 ca 1 TMP C1 1 0.14050 12.000000 2 ca 1 TMP C2 2 -0.18880 12.000000 3 ca 1 TMP C3 3 -0.18410 12.000000 4 nh 1 TMP N4 4 -0.72860 14.000000 5 ca 1 TMP C5 5 -0.09570 12.000000 6 ca 1 TMP C6 6 -0.09640 12.000000 7 ca 1 TMP C7 7 -0.17110 12.000000 8 ha 1 TMP H1 8 0.12920 1.000000 9 ha 1 TMP H2 9 0.13220 1.000000 10 ha 1 TMP H3 10 0.12840 1.000000 11 ha 1 TMP H4 11 0.12820 1.000000 12 ha 1 TMP H5 12 0.13040 1.000000 13 c3 1 TMP C8 13 0.17290 12.000000 14 hn 1 TMP H6 14 0.39340 1.000000 15 h1 1 TMP H7 15 0.04440 1.000000 16 h1 1 TMP H8 16 0.01640 1.000000 17 h1 1 TMP H9 17 0.04870 1.000000 [ bonds ] ; ai aj funct r k 2 8 1 1.0870e-01 2.8811e+05 3 9 1 1.0870e-01 2.8811e+05 4 14 1 1.0140e-01 3.3572e+05 5 10 1 1.0870e-01 2.8811e+05 6 11 1 1.0870e-01 2.8811e+05 7 12 1 1.0870e-01 2.8811e+05 13 15 1 1.0930e-01 2.8108e+05 13 16 1 1.0930e-01 2.8108e+05 13 17 1 1.0930e-01 2.8108e+05 1 2 1 1.3870e-01 4.0033e+05 1 3 1 1.3870e-01 4.0033e+05 1 4 1 1.3640e-01 3.7572e+05 2 5 1 1.3870e-01 4.0033e+05 3 6 1 1.3870e-01 4.0033e+05 4 13 1 1.4580e-01 2.7840e+05 5 7 1 1.3870e-01 4.0033e+05 6 7 1 1.3870e-01 4.0033e+05 [ pairs ] ; ai aj funct 1 10 1 1 11 1 1 15 1 1 16 1 1 17 1 2 9 1 2 14 1 2 12 1 3 8 1 3 14 1 3 12 1 4 8 1 4 9 1 5 11 1 6 10 1 7 8 1 7 9 1 8 10 1 9 11 1 10 12 1 11 12 1 14 15 1 14 16 1 14 17 1 1 7 1 2 6 1 2 13 1 3 5 1 3 13 1 4 5 1 4 6 1 [ angles ] ; ai aj ak funct theta cth 1 2 8 1 1.2001e+02 4.0585e+02 1 3 9 1 1.2001e+02 4.0585e+02 1 4 14 1 1.1379e+02 4.1505e+02 2 5 10 1 1.2001e+02 4.0585e+02 3 6 11 1 1.2001e+02 4.0585e+02 4 13 15 1 1.0996e+02 4.1589e+02 4 13 16 1 1.0996e+02 4.1589e+02 4 13 17 1 1.0996e+02 4.1589e+02 5 2 8 1 1.2001e+02 4.0585e+02 5 7 12 1 1.2001e+02 4.0585e+02 6 3 9 1 1.2001e+02 4.0585e+02 6 7 12 1 1.2001e+02 4.0585e+02 7 5 10 1 1.2001e+02 4.0585e+02 7 6 11 1 1.2001e+02 4.0585e+02 13 4 14 1 1.1495e+02 3.8911e+02 15 13 16 1 1.0955e+02 3.2803e+02 15 13 17 1 1.0955e+02 3.2803e+02 16 13 17 1 1.0955e+02 3.2803e+02 1 2 5 1 1.1997e+02 5.6233e+02 1 3 6 1 1.1997e+02 5.6233e+02 1 4 13 1 1.1777e+02 5.4057e+02 2 1 3 1 1.1997e+02 5.6233e+02 2 1 4 1 1.2013e+02 5.7990e+02 2 5 7 1 1.1997e+02 5.6233e+02 3 1 4 1 1.2013e+02 5.7990e+02 3 6 7 1 1.1997e+02 5.6233e+02 5 7 6 1 1.1997e+02 5.6233e+02 [ dihedrals ] ;i j k l func C0 ... C5 1 2 5 10 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 1 3 6 11 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 1 4 13 15 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 1 4 13 16 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 1 4 13 17 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 2 1 3 9 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 2 1 4 14 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; 2 5 7 12 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 3 1 2 8 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 3 1 4 14 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; 3 6 7 12 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 4 1 2 8 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 4 1 3 9 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 5 7 6 11 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 6 7 5 10 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 7 5 2 8 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 7 6 3 9 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 8 2 5 10 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 9 3 6 11 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 10 5 7 12 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 11 6 7 12 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 14 4 13 15 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 14 4 13 16 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 14 4 13 17 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 1 5 2 8 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 1 6 3 9 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 13 1 4 14 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 2 7 5 10 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 3 7 6 11 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 5 6 7 12 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 1 2 5 7 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 1 3 6 7 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 2 1 3 6 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 2 1 4 13 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; 2 5 7 6 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 3 1 2 5 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 3 1 4 13 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; 3 6 7 5 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 4 1 2 5 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 4 1 3 6 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 4 1 3 2 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; [ system ] 17 system [ molecules ] ; Compound nmols solute 1