[ defaults ] ;nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 yes 0.5 0.833333 [ atomtypes ] ; name mass charge ptype sigma epsilon ca 12.0100 -0.16000 A 3.399676e-01 3.598240e-01 ha 1.0080 0.16000 A 2.599647e-01 6.276000e-02 W 1500.0000 -0.0000 A 0.000000 0.0000000000 ; SPCE water OW 16.0000 -0.8476 A 0.3166224 0.6501936 HW 1.0000 0.4238 A 0.00000E+00 0.00000E+00 ; SPC/E water (for use with GROMACS general.itp) ; [ moleculetype ] ; molname nrexcl SOL 1 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 OW 1 SOL OW 1 -0.8476 2 HW 1 SOL HW1 1 0.4238 3 HW 1 SOL HW2 1 0.4238 [ settles ] ; OW funct doh dhh 1 1 0.1 0.16333 [ exclusions ] 1 2 3 2 1 3 3 1 2 #include "posre1.itp" [ moleculetype ] ; name nrexcl ben 5 [ atoms ] ; nr type resnr residu atom cgnr charge mass 1 ca 1 ben C1 1 -0.16000 12.01000 2 ca 1 ben C2 2 -0.16000 12.01000 3 ca 1 ben C3 3 -0.16000 12.01000 4 ca 1 ben C4 4 -0.16000 12.01000 5 ca 1 ben C5 5 -0.16000 12.01000 6 ca 1 ben C6 6 -0.16000 12.01000 7 ha 1 ben H11 7 0.16000 1.00800 8 ha 1 ben H12 8 0.16000 1.00800 9 ha 1 ben H13 9 0.16000 1.00800 10 ha 1 ben H14 10 0.16000 1.00800 11 ha 1 ben H15 11 0.16000 1.00800 12 ha 1 ben H16 12 0.16000 1.00800 [ bonds ] ; ai aj funct b0 kb 1 2 1 0.13870 400325. ;C1 -C2 1 6 1 0.13870 400325. ;C1 -C6 2 3 1 0.13870 400325. ;C2 -C3 3 4 1 0.13870 400325. ;C3 -C4 4 5 1 0.13870 400325. ;C4 -C5 5 6 1 0.13870 400325. ;C5 -C6 1 11 1 0.10870 288110. ;C1 -H15 2 12 1 0.10870 288110. ;C2 -H16 3 7 1 0.10870 288110. ;C3 -H11 4 8 1 0.10870 288110. ;C4 -H12 5 9 1 0.10870 288110. ;C5 -H13 6 10 1 0.10870 288110. ;C6 -H14 [ pairs ] 1 4 1 2 5 1 6 3 1 1 7 1 1 9 1 2 10 1 2 8 1 11 3 1 3 9 1 4 12 1 4 10 1 5 7 1 11 5 1 6 8 1 6 12 1 7 12 1 7 8 1 8 9 1 9 10 1 11 10 1 11 12 1 [ angles ] ; ai aj ak funct th0 cth 1 2 3 1 119.970 562.3296 ;C1 -C2 -C3 1 6 5 1 119.970 562.3296 ;C1 -C6 -C5 2 1 6 1 119.970 562.3296 ;C2 -C1 -C6 2 3 4 1 119.970 562.3296 ;C2 -C3 -C4 3 4 5 1 119.970 562.3296 ;C3 -C4 -C5 4 5 6 1 119.970 562.3296 ;C4 -C5 -C6 1 2 12 1 120.010 405.8480 ;C1 -C2 -H16 1 6 10 1 120.010 405.8480 ;C1 -C6 -H14 2 1 11 1 120.010 405.8480 ;C2 -C1 -H15 2 3 7 1 120.010 405.8480 ;C2 -C3 -H11 3 2 12 1 120.010 405.8480 ;C3 -C2 -H16 3 4 8 1 120.010 405.8480 ;C3 -C4 -H12 4 3 7 1 120.010 405.8480 ;C4 -C3 -H11 4 5 9 1 120.010 405.8480 ;C4 -C5 -H13 5 4 8 1 120.010 405.8480 ;C5 -C4 -H12 5 6 10 1 120.010 405.8480 ;C5 -C6 -H14 6 5 9 1 120.010 405.8480 ;C6 -C5 -H13 6 1 11 1 120.010 405.8480 ;C6 -C1 -H15 [ dihedrals ] ; ai aj ak al funct phi0 cp mult 1 2 3 4 1 180.000 15.167 2 ; C1 -C2 -C3 -C4 1 6 5 4 1 180.000 15.167 2 ;eg C1 -C6 -C5 -C4 2 1 6 5 1 180.000 15.167 2 ; C2 -C1 -C6 -C5 2 3 4 5 1 180.000 15.167 2 ;eg C2 -C3 -C4 -C5 6 1 2 3 1 180.000 15.167 2 ; C6 -C1 -C2 -C3 3 4 5 6 1 180.000 15.167 2 ;eg C3 -C4 -C5 -C6 1 2 3 7 1 180.000 15.167 2 ; C1 -C2 -C3 -H11 1 6 5 9 1 180.000 15.167 2 ; C1 -C6 -C5 -H13 2 1 6 10 1 180.000 15.167 2 ; C2 -C1 -C6 -H14 2 3 4 8 1 180.000 15.167 2 ; C2 -C3 -C4 -H12 11 1 2 3 1 180.000 15.167 2 ; H15 -C1 -C2 -C3 3 4 5 9 1 180.000 15.167 2 ; C3 -C4 -C5 -H13 4 3 2 12 1 180.000 15.167 2 ; C4 -C3 -C2 -H16 4 5 6 10 1 180.000 15.167 2 ; C4 -C5 -C6 -H14 5 4 3 7 1 180.000 15.167 2 ; C5 -C4 -C3 -H11 11 1 6 5 1 180.000 15.167 2 ; H15 -C1 -C6 -C5 6 5 4 8 1 180.000 15.167 2 ; C6 -C5 -C4 -H12 6 1 2 12 1 180.000 15.167 2 ; C6 -C1 -C2 -H16 7 3 2 12 1 180.000 15.167 2 ; H11 -C3 -C2 -H16 7 3 4 8 1 180.000 15.167 2 ; H11 -C3 -C4 -H12 8 4 5 9 1 180.000 15.167 2 ; H12 -C4 -C5 -H13 9 5 6 10 1 180.000 15.167 2 ; H13 -C5 -C6 -H14 11 1 6 10 1 180.000 15.167 2 ; H15 -C1 -C6 -H14 11 1 2 12 1 180.000 15.167 2 ; H15 -C1 -C2 -H16 [ moleculetype] ; name nrexcl XX 1 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 W 1 XX W 1 0.000000 1500.0000 W [ system ] ; title benzene [ molecules ] ; molecule name nr. SOL 215 ben 1 XX 1