; lig.top created by rdparm2gmx.pl Sat Dec 2 11:35:44 PST 2006 #include "ffamber96.itp" [ 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 c2 c2 0.0000 0.0000 A 3.39967e-01 3.59824e-01 ce ce 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 -0.09390 12.000000 ca 0.00 12.000000 2 ca 1 TMP C2 2 -0.07210 12.000000 ca 0.00 12.000000 3 c3 1 TMP C3 3 -0.02000 12.000000 c3 0.00 12.000000 4 ca 1 TMP C4 4 -0.11540 12.000000 ca 0.00 12.000000 5 ce 1 TMP C5 5 -0.11710 12.000000 ce 0.00 12.000000 6 ca 1 TMP C6 6 -0.10710 12.000000 ca 0.00 12.000000 7 c2 1 TMP C7 7 -0.17290 12.000000 c2 0.00 12.000000 8 ca 1 TMP C8 8 -0.12930 12.000000 ca 0.00 12.000000 9 ca 1 TMP C9 9 -0.13270 12.000000 ca 0.00 12.000000 10 hc 1 TMP H1 10 0.07430 1.000000 hc 0.00 1.000000 11 hc 1 TMP H2 11 0.07420 1.000000 hc 0.00 1.000000 12 ha 1 TMP H3 12 0.13240 1.000000 ha 0.00 1.000000 13 ha 1 TMP H4 13 0.14440 1.000000 ha 0.00 1.000000 14 ha 1 TMP H5 14 0.13400 1.000000 ha 0.00 1.000000 15 ha 1 TMP H6 15 0.14200 1.000000 ha 0.00 1.000000 16 ha 1 TMP H7 16 0.12950 1.000000 ha 0.00 1.000000 17 ha 1 TMP H8 17 0.12970 1.000000 ha 0.00 1.000000 [ bonds ] ; ai aj funct r k 3 10 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05 3 11 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05 4 12 1 1.0870e-01 2.8811e+05 1.0870e-01 2.8811e+05 5 13 1 1.0890e-01 2.8577e+05 1.0890e-01 2.8577e+05 6 14 1 1.0870e-01 2.8811e+05 1.0870e-01 2.8811e+05 7 15 1 1.0870e-01 2.8811e+05 1.0870e-01 2.8811e+05 8 16 1 1.0870e-01 2.8811e+05 1.0870e-01 2.8811e+05 9 17 1 1.0870e-01 2.8811e+05 1.0870e-01 2.8811e+05 1 2 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05 1 3 1 1.5130e-01 2.7070e+05 1.5130e-01 2.7070e+05 1 4 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05 2 5 1 1.4720e-01 3.0627e+05 1.4720e-01 3.0627e+05 2 6 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05 3 7 1 1.5080e-01 2.7472e+05 1.5080e-01 2.7472e+05 4 8 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05 5 7 1 1.3390e-01 4.6903e+05 1.3390e-01 4.6903e+05 6 9 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05 8 9 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05 [ pairs ] ; ai aj funct 1 13 1 1 14 1 1 15 1 1 16 1 2 10 1 2 11 1 2 12 1 2 15 1 2 17 1 3 12 1 3 13 1 4 10 1 4 11 1 4 17 1 5 14 1 5 10 1 5 11 1 6 13 1 6 16 1 8 14 1 9 12 1 10 15 1 11 15 1 12 16 1 13 15 1 14 17 1 16 17 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 1.1015e+02 3.9330e+02 1.1015e+02 3.9330e+02 1 3 11 1 1.1015e+02 3.9330e+02 1.1015e+02 3.9330e+02 1 4 12 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02 2 5 13 1 1.1687e+02 3.9079e+02 1.1687e+02 3.9079e+02 2 6 14 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02 3 7 15 1 1.1730e+02 3.8242e+02 1.1730e+02 3.8242e+02 4 8 16 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02 5 7 15 1 1.2119e+02 4.1505e+02 1.2119e+02 4.1505e+02 6 9 17 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02 7 3 10 1 1.1049e+02 3.9330e+02 1.1049e+02 3.9330e+02 7 3 11 1 1.1049e+02 3.9330e+02 1.1049e+02 3.9330e+02 7 5 13 1 1.2110e+02 4.1505e+02 1.2110e+02 4.1505e+02 8 4 12 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02 8 9 17 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02 9 6 14 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02 9 8 16 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02 10 3 11 1 1.0835e+02 3.2970e+02 1.0835e+02 3.2970e+02 1 2 5 1 1.2066e+02 5.4308e+02 1.2066e+02 5.4308e+02 1 2 6 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02 1 3 7 1 1.1109e+02 5.3640e+02 1.1109e+02 5.3640e+02 1 4 8 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02 2 1 3 1 1.2063e+02 5.3388e+02 1.2063e+02 5.3388e+02 2 1 4 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02 2 5 7 1 1.2308e+02 5.4559e+02 1.2308e+02 5.4559e+02 2 6 9 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02 3 1 4 1 1.2063e+02 5.3388e+02 1.2063e+02 5.3388e+02 3 7 5 1 1.1740e+02 5.4978e+02 1.1740e+02 5.4978e+02 4 8 9 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02 5 2 6 1 1.2066e+02 5.4308e+02 1.2066e+02 5.4308e+02 6 9 8 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02 [ dihedrals ] ;i j k l func C0 ... C5 1 2 5 13 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 1 2 6 14 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 1 3 7 15 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1 4 8 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 2 1 3 10 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2 1 3 11 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2 1 4 12 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 2 5 7 15 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 2 6 9 17 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 3 1 4 12 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 3 7 5 13 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 4 1 3 10 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 4 1 3 11 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 4 8 9 17 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 5 2 6 14 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 5 7 3 10 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 5 7 3 11 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 5 13 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 6 9 8 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 8 9 6 14 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 9 8 4 12 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 10 3 7 15 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 7 15 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 12 4 8 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 13 5 7 15 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 14 6 9 17 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 16 8 9 17 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 1 8 4 12 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 7 2 5 13 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 2 9 6 14 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 3 5 7 15 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 4 9 8 16 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 6 8 9 17 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 1 2 5 7 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 1 2 6 9 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 1 3 7 5 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1 4 8 9 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 2 1 3 7 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2 1 4 8 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 2 5 7 3 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 2 6 9 8 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 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 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 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 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 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 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 4 1 3 7 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 4 8 9 6 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 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 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 6 2 5 7 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 3 1 4 2 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 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 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; Include water topology #include "ffamber_tip3p.itp" [ system ] 17 system [ molecules ] ; Compound nmols solute 1