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Peter Eastman's avatar
GromacsTopFile supports vsite type 3fad (#5155)  
Peter Eastman committed
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[ defaults ]
; nbfunc	comb-rule	gen-pairs	fudgeLJ	fudgeQQ
1		3		yes		0.5	0.5

[ atomtypes ]
; name  bond_type    mass    charge   ptype          sigma      epsilon
H   1       0.00    0.0000  A   0.00000e+00  0.00000e+00
C   6      12.00    0.0000  A   0.00000e+00  0.00000e+00

[ moleculetype ]
; molname	nrexcl
MOL		3

[ atoms ]
; id  at type     res nr  res name  at name  cg nr  charge    mass
  1   C           1       MOL       C1       1       0        12.00000
  2   C           1       MOL       C2       1       0        12.00000
  3   C           1       MOL       C3       1       0        12.00000
  4   H           1       MOL       H        1       0         0.00000

[ bonds ]

[ virtual_sites3 ]
; Vsite from                    funct   theta   d
4       3       2       1       3       120     0.9

[ exclusions ]
1	2	3	4
2	1	3	4
3	1	2	4
4	1	2	3

[ system ]
1 MOL

[ molecules ]
; Compound        #mols
MOL     1