1[ defaults ]
2; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ
3  1             1               no              0.0     0.0
4
5[ atomtypes ]
6;type    mass    charge       ptype          sigma      epsilon
7 B     14.02700   0.000       A        1.000000000  1.000000000
8 A     15.03500   0.000       A        1.000000000  1.000000000
9
10
11[ moleculetype ]
12; Name            nrexcl
13hexane             3
14
15[ atoms ]
16;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
17     1          A      1    hex     A1      1          0     29.061999   ; qtot 0
18     2          B      1    hex     B       2          0     28.053999   ; qtot 0
19     3          A      1    hex     A2      3          0     29.061999   ; qtot 0
20
21[ bonds ]
22;  ai    aj funct            c0            c1            c2            c3
23    1     2     8      1  1.0
24    2     3     8      1  1.0
25
26[ angles ]
27;  ai    aj    ak funct            c0            c1            c2            c3
28    1     2     3     8      1  1.0
29
30
31[ system ]
32cg hexane
33
34[ molecules ]
35; Compound        #mols
36hexane             1000
37