; Derived from parsing of runfiles/alat.top.orig
[ defaults ]
; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ
1               3               yes             0.5     0.5
; comb-rule 3 is square-root sigma, the OPLSAA version

[ atomtypes ]
; ala
 opls_ua    CH4     16.042     0       A    3.73000e-01   1.230096
 dum_ua     CH4     16.042     0       A    0.0           0.0


[ bondtypes ]


[ angletypes ]


[ atomtypes ]
 opls_111  OW      15.99940     0.000       A    3.15061e-01  6.363864e-01
 opls_112  HW       1.00800     0.000       A    0.00000e-01  0.000000e-01

[ moleculetype ]
; molname       nrexcl
SOL             1

[ atoms ]
1     opls_111  1       SOL              OW             1       -0.834
2     opls_112  1       SOL             HW1             1        0.417
3     opls_112  1       SOL             HW2             1        0.417

[ settles ]
; i     j       funct   length
1       1       0.09572 0.15139

;[ constraints ]
; i     j       funct   length 
;1       2       1       0.09572
;1       3       1       0.09572
;2       3       1       0.15139

; added by mrshirts 6/9/03
[ exclusions ]
1 2 3
2 1 3
3 1 2


[ moleculetype ]
; Name                       nrexcl
United_atom_methane             3

[ atoms ]
;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB  massB
     1   opls_ua      1   UAM     CH4      1      0.0       16.042   dum_ua      0.000     16.042
     
[ bonds ]


[ angles ] 

[ system ]
; Name
United Atom Methane in water

[ molecules ]
; Compound             #mols
United_atom_methane                 1
SOL               893