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[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 2 no 1.0 1.0
[ atomtypes ]
;name at.num mass charge ptype c6 c12
NP NP 100.000000 -1.000000 A 1.00E-02 8.707129E-04
NR NR 100.000000 0.000000 A 1.00E-02 8.707129E-04
NA NA 100.000000 0.000000 A 1.00E-02 8.707129E-04
[ moleculetype ]
; Name nrexcl
testmol 2
[ atoms ]
; nr type resnr residue atom cgnr
1 NP 1 A NP 1
2 NR 1 A NR 2
3 NA 1 A NA 3
4 NP 2 A NP 4
5 NR 2 A NR 5
6 NA 2 A NA 6
7 NP 3 A NP 7
8 NR 3 A NR 8
9 NA 3 A NA 9
[ bonds ]
; i j funct c0 c1
1 2 1 0.390 300000.000
2 3 1 0.586 300000.000
2 4 1 0.390 300000.000
4 5 1 0.390 300000.000
5 6 1 0.586 300000.000
5 7 1 0.390 300000.000
7 8 1 0.390 300000.000
8 9 1 0.586 300000.000
[ angles ]
; ai aj ak funct table_number k(kJ/mol)
1 2 3 1 91.100 1000.000
1 2 4 1 113.100 1000.000
2 4 5 1 95.200 1000.000
3 2 4 1 100.800 1000.000
4 5 6 1 91.100 1000.000
4 5 7 1 113.100 1000.000
5 7 8 1 95.200 1000.000
6 5 7 1 100.800 1000.000
7 8 9 1 91.100 1000.000
[ system ]
; Name
test
[ molecules ]
; Compound #mols
testmol 1
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