; lig.top created by rdparm2gmx.pl Sat Dec 2 12:10:33 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 hc hc 0.0000 0.0000 A 2.64953e-01 6.56888e-02 ha ha 0.0000 0.0000 A 2.59964e-01 6.27600e-02 ca ca 0.0000 0.0000 A 3.39967e-01 3.59824e-01 [ moleculetype ] ; Name nrexcl solute 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB 1 ca 1 TMP C1 1 -0.08190 12.000000 2 ca 1 TMP C2 2 -0.12670 12.000000 3 ca 1 TMP C3 3 -0.12780 12.000000 4 c3 1 TMP C4 4 -0.05270 12.000000 5 ca 1 TMP C5 5 -0.12670 12.000000 6 ca 1 TMP C6 6 -0.12780 12.000000 7 ca 1 TMP C7 7 -0.08190 12.000000 8 c3 1 TMP C8 8 -0.05270 12.000000 9 ha 1 TMP H1 9 0.12960 1.000000 10 ha 1 TMP H2 10 0.12970 1.000000 11 hc 1 TMP H3 11 0.04350 1.000000 12 hc 1 TMP H4 12 0.04100 1.000000 13 hc 1 TMP H5 13 0.04520 1.000000 14 ha 1 TMP H6 14 0.12980 1.000000 15 ha 1 TMP H7 15 0.12970 1.000000 16 hc 1 TMP H8 16 0.04350 1.000000 17 hc 1 TMP H9 17 0.04520 1.000000 18 hc 1 TMP H10 18 0.04100 1.000000 [ bonds ] ; ai aj funct r k 2 9 1 1.0870e-01 2.8811e+05 3 10 1 1.0870e-01 2.8811e+05 4 11 1 1.0920e-01 2.8225e+05 4 12 1 1.0920e-01 2.8225e+05 4 13 1 1.0920e-01 2.8225e+05 5 14 1 1.0870e-01 2.8811e+05 6 15 1 1.0870e-01 2.8811e+05 8 16 1 1.0920e-01 2.8225e+05 8 17 1 1.0920e-01 2.8225e+05 8 18 1 1.0920e-01 2.8225e+05 1 2 1 1.3870e-01 4.0033e+05 1 3 1 1.3870e-01 4.0033e+05 1 4 1 1.5130e-01 2.7070e+05 2 5 1 1.3870e-01 4.0033e+05 3 6 1 1.3870e-01 4.0033e+05 5 7 1 1.3870e-01 4.0033e+05 6 7 1 1.3870e-01 4.0033e+05 7 8 1 1.5130e-01 2.7070e+05 [ pairs ] ; ai aj funct 1 14 1 1 15 1 2 10 1 2 11 1 2 12 1 2 13 1 3 9 1 3 11 1 3 12 1 3 13 1 4 9 1 4 10 1 5 15 1 5 16 1 5 17 1 5 18 1 6 14 1 6 16 1 6 17 1 6 18 1 7 9 1 7 10 1 8 14 1 8 15 1 9 14 1 10 15 1 1 7 1 2 6 1 2 8 1 3 5 1 3 8 1 4 5 1 4 6 1 [ angles ] ; ai aj ak funct theta cth 1 2 9 1 1.2001e+02 4.0585e+02 1 3 10 1 1.2001e+02 4.0585e+02 1 4 11 1 1.1015e+02 3.9330e+02 1 4 12 1 1.1015e+02 3.9330e+02 1 4 13 1 1.1015e+02 3.9330e+02 2 5 14 1 1.2001e+02 4.0585e+02 3 6 15 1 1.2001e+02 4.0585e+02 5 2 9 1 1.2001e+02 4.0585e+02 6 3 10 1 1.2001e+02 4.0585e+02 7 5 14 1 1.2001e+02 4.0585e+02 7 6 15 1 1.2001e+02 4.0585e+02 7 8 16 1 1.1015e+02 3.9330e+02 7 8 17 1 1.1015e+02 3.9330e+02 7 8 18 1 1.1015e+02 3.9330e+02 11 4 12 1 1.0835e+02 3.2970e+02 11 4 13 1 1.0835e+02 3.2970e+02 12 4 13 1 1.0835e+02 3.2970e+02 16 8 17 1 1.0835e+02 3.2970e+02 16 8 18 1 1.0835e+02 3.2970e+02 17 8 18 1 1.0835e+02 3.2970e+02 1 2 5 1 1.1997e+02 5.6233e+02 1 3 6 1 1.1997e+02 5.6233e+02 2 1 3 1 1.1997e+02 5.6233e+02 2 1 4 1 1.2063e+02 5.3388e+02 2 5 7 1 1.1997e+02 5.6233e+02 3 1 4 1 1.2063e+02 5.3388e+02 3 6 7 1 1.1997e+02 5.6233e+02 5 7 6 1 1.1997e+02 5.6233e+02 5 7 8 1 1.2063e+02 5.3388e+02 6 7 8 1 1.2063e+02 5.3388e+02 [ dihedrals ] ;i j k l func C0 ... C5 1 2 5 14 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 1 3 6 15 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 2 1 3 10 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 2 1 4 11 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 2 1 4 12 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 2 1 4 13 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 3 1 2 9 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 3 1 4 11 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 3 1 4 12 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 3 1 4 13 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 4 1 2 9 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 4 1 3 10 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 5 7 6 15 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 5 7 8 16 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 5 7 8 17 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 5 7 8 18 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 6 7 5 14 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 6 7 8 16 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 6 7 8 17 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 6 7 8 18 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 7 5 2 9 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 7 6 3 10 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 8 7 5 14 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 8 7 6 15 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 9 2 5 14 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 10 3 6 15 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 1 5 2 9 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 1 6 3 10 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 2 7 5 14 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 3 7 6 15 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 5 7 6 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 2 5 7 8 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 6 7 5 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 3 6 7 8 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 ; 8 5 7 6 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; [ system ] 18 system [ molecules ] ; Compound nmols solute 1