; lig.top created by rdparm2gmx.pl Sat Dec 2 11:11:53 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 -0.07700 12.000000 2 ca 1 TMP C2 2 -0.13160 12.000000 3 ca 1 TMP C3 3 -0.13010 12.000000 4 c3 1 TMP C4 4 -0.05400 12.000000 5 ca 1 TMP C5 5 -0.12650 12.000000 6 ca 1 TMP C6 6 -0.12690 12.000000 7 ca 1 TMP C7 7 -0.13480 12.000000 8 ha 1 TMP H1 8 0.13000 1.000000 9 ha 1 TMP H2 9 0.13010 1.000000 10 hc 1 TMP H3 10 0.04400 1.000000 11 hc 1 TMP H4 11 0.04150 1.000000 12 hc 1 TMP H5 12 0.04590 1.000000 13 ha 1 TMP H6 13 0.12980 1.000000 14 ha 1 TMP H7 14 0.12970 1.000000 15 ha 1 TMP H8 15 0.12990 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 10 1 1.0920e-01 2.8225e+05 4 11 1 1.0920e-01 2.8225e+05 4 12 1 1.0920e-01 2.8225e+05 5 13 1 1.0870e-01 2.8811e+05 6 14 1 1.0870e-01 2.8811e+05 7 15 1 1.0870e-01 2.8811e+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 [ pairs ] ; ai aj funct 1 13 1 1 14 1 2 9 1 2 10 1 2 11 1 2 12 1 2 15 1 3 8 1 3 10 1 3 11 1 3 12 1 3 15 1 4 8 1 4 9 1 5 14 1 6 13 1 7 8 1 7 9 1 8 13 1 9 14 1 13 15 1 14 15 1 1 7 1 2 6 1 3 5 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 10 1 1.1015e+02 3.9330e+02 1 4 11 1 1.1015e+02 3.9330e+02 1 4 12 1 1.1015e+02 3.9330e+02 2 5 13 1 1.2001e+02 4.0585e+02 3 6 14 1 1.2001e+02 4.0585e+02 5 2 8 1 1.2001e+02 4.0585e+02 5 7 15 1 1.2001e+02 4.0585e+02 6 3 9 1 1.2001e+02 4.0585e+02 6 7 15 1 1.2001e+02 4.0585e+02 7 5 13 1 1.2001e+02 4.0585e+02 7 6 14 1 1.2001e+02 4.0585e+02 10 4 11 1 1.0835e+02 3.2970e+02 10 4 12 1 1.0835e+02 3.2970e+02 11 4 12 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 [ dihedrals ] ;i j k l func C0 ... C5 1 2 5 13 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 1 3 6 14 3 30.33400 0.00000 -30.33400 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 10 3 0.00000 0.00000 0.00000 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 5 7 15 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 10 3 0.00000 0.00000 0.00000 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 6 7 15 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 14 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 6 7 5 13 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 13 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 9 3 6 14 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 13 5 7 15 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 14 6 7 15 3 30.33400 0.00000 -30.33400 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 ; 2 7 5 13 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 3 7 6 14 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 5 6 7 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 ; 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 ; 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 ] 15 system [ molecules ] ; Compound nmols solute 1