; lig.top created by rdparm2gmx.pl Sat Dec 2 11:41:41 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 cd cd 0.0000 0.0000 A 3.39967e-01 3.59824e-01 cc cc 0.0000 0.0000 A 3.39967e-01 3.59824e-01 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 h4 h4 0.0000 0.0000 A 2.51055e-01 6.27600e-02 na na 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 -0.09570 12.000000 2 ca 1 TMP C2 2 -0.04710 12.000000 3 cc 1 TMP C3 3 -0.18770 12.000000 4 ca 1 TMP C4 4 -0.08180 12.000000 5 na 1 TMP N5 5 -0.19680 14.000000 6 ca 1 TMP C6 6 -0.14640 12.000000 7 cd 1 TMP C7 7 -0.10880 12.000000 8 ca 1 TMP C8 8 -0.15940 12.000000 9 ca 1 TMP C9 9 -0.11290 12.000000 10 ha 1 TMP H1 10 0.15620 1.000000 11 ha 1 TMP H2 11 0.13310 1.000000 12 hn 1 TMP H3 12 0.29730 1.000000 13 ha 1 TMP H4 13 0.13040 1.000000 14 h4 1 TMP H5 14 0.16320 1.000000 15 ha 1 TMP H6 15 0.12840 1.000000 16 ha 1 TMP H7 16 0.12800 1.000000 [ bonds ] ; ai aj funct r k 3 10 1 1.0850e-01 2.9054e+05 4 11 1 1.0870e-01 2.8811e+05 5 12 1 1.0110e-01 3.4024e+05 6 13 1 1.0870e-01 2.8811e+05 7 14 1 1.0830e-01 2.9296e+05 8 15 1 1.0870e-01 2.8811e+05 9 16 1 1.0870e-01 2.8811e+05 1 2 1 1.3870e-01 4.0033e+05 1 3 1 1.4340e-01 3.4451e+05 1 4 1 1.3870e-01 4.0033e+05 2 5 1 1.3500e-01 3.9355e+05 2 6 1 1.3870e-01 4.0033e+05 3 7 1 1.3710e-01 4.2175e+05 4 8 1 1.3870e-01 4.0033e+05 5 7 1 1.3710e-01 3.6719e+05 6 9 1 1.3870e-01 4.0033e+05 8 9 1 1.3870e-01 4.0033e+05 [ pairs ] ; ai aj funct 1 12 1 1 13 1 1 14 1 1 15 1 2 10 1 2 11 1 2 14 1 2 16 1 3 11 1 3 12 1 4 10 1 4 16 1 5 13 1 5 10 1 6 12 1 6 15 1 8 13 1 9 11 1 10 14 1 11 15 1 12 14 1 13 16 1 15 16 1 1 9 1 2 8 1 3 6 1 3 8 1 4 5 1 4 6 1 4 7 1 5 9 1 6 7 1 [ angles ] ; ai aj ak funct theta cth 1 3 10 1 1.2404e+02 3.8828e+02 1 4 11 1 1.2001e+02 4.0585e+02 2 5 12 1 1.2277e+02 4.0334e+02 2 6 13 1 1.2001e+02 4.0585e+02 3 7 14 1 1.2911e+02 3.9497e+02 4 8 15 1 1.2001e+02 4.0585e+02 5 7 14 1 1.1966e+02 4.2007e+02 6 9 16 1 1.2001e+02 4.0585e+02 7 3 10 1 1.2289e+02 4.0501e+02 7 5 12 1 1.2466e+02 3.9497e+02 8 4 11 1 1.2001e+02 4.0585e+02 8 9 16 1 1.2001e+02 4.0585e+02 9 6 13 1 1.2001e+02 4.0585e+02 9 8 15 1 1.2001e+02 4.0585e+02 1 2 5 1 1.1834e+02 5.8743e+02 1 2 6 1 1.1997e+02 5.6233e+02 1 3 7 1 1.1351e+02 5.7070e+02 1 4 8 1 1.1997e+02 5.6233e+02 2 1 3 1 1.2010e+02 5.5229e+02 2 1 4 1 1.1997e+02 5.6233e+02 2 5 7 1 1.1315e+02 5.7321e+02 2 6 9 1 1.1997e+02 5.6233e+02 3 1 4 1 1.2010e+02 5.5229e+02 3 7 5 1 1.0942e+02 6.1003e+02 4 8 9 1 1.1997e+02 5.6233e+02 5 2 6 1 1.1834e+02 5.8743e+02 6 9 8 1 1.1997e+02 5.6233e+02 [ dihedrals ] ;i j k l func C0 ... C5 1 2 5 12 3 2.51040 0.00000 -2.51040 0.00000 0.00000 0.00000 ; 1 2 6 13 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 1 3 7 14 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; 1 4 8 15 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 2 1 3 10 3 21.33840 0.00000 -21.33840 0.00000 0.00000 0.00000 ; 2 1 4 11 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 2 5 7 14 3 14.22560 0.00000 -14.22560 0.00000 0.00000 0.00000 ; 2 6 9 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 3 1 4 11 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 3 7 5 12 3 14.22560 0.00000 -14.22560 0.00000 0.00000 0.00000 ; 4 1 3 10 3 21.33840 0.00000 -21.33840 0.00000 0.00000 0.00000 ; 4 8 9 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 5 2 6 13 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 5 7 3 10 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; 6 2 5 12 3 2.51040 0.00000 -2.51040 0.00000 0.00000 0.00000 ; 6 9 8 15 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 8 9 6 13 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 9 8 4 11 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 10 3 7 14 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; 11 4 8 15 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 12 5 7 14 3 14.22560 0.00000 -14.22560 0.00000 0.00000 0.00000 ; 13 6 9 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 15 8 9 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 1 7 3 10 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 1 8 4 11 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 2 7 5 12 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 2 9 6 13 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 3 14 7 5 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 4 9 8 15 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 6 8 9 16 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 1 2 5 7 3 2.51040 0.00000 -2.51040 0.00000 0.00000 0.00000 ; 1 2 6 9 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 1 3 7 5 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; 1 4 8 9 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 2 1 3 7 3 21.33840 0.00000 -21.33840 0.00000 0.00000 0.00000 ; 2 1 4 8 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 2 5 7 3 3 14.22560 0.00000 -14.22560 0.00000 0.00000 0.00000 ; 2 6 9 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 1 2 6 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 3 1 4 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 2 6 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 4 1 3 7 3 21.33840 0.00000 -21.33840 0.00000 0.00000 0.00000 ; 4 8 9 6 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 5 2 6 9 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 6 2 5 7 3 2.51040 0.00000 -2.51040 0.00000 0.00000 0.00000 ; 3 1 4 2 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 1 6 2 5 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; [ system ] 16 system [ molecules ] ; Compound nmols solute 1