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Peter Eastman's avatar
GromacsTopFile supports three particle average vsites (#3634)  
Peter Eastman committed
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; Self-contained top file representing a single TIP4P-Ew water molecule

[ defaults ]
; nbfunc	comb-rule	gen-pairs	fudgeLJ	fudgeQQ
1		3		yes		0.5	0.5

[ atomtypes ]
; name  bond_type    mass    charge   ptype          sigma      epsilon
MW         MW      0	0.00000     0.000       D    0.00000e+00  0.00000e+00
HW_tip4pew   1       1.008   0.0000  A   0.00000e+00  0.00000e+00
OW_tip4pew   8      16.00    0.0000  A   3.16435e-01  6.80946e-01

[ moleculetype ]
; molname	nrexcl
SOL		2

[ atoms ]
; id  at type     res nr  res name  at name  cg nr  charge    mass
  1   OW_tip4pew  1       SOL       OW       1       0        16.00000
  2   HW_tip4pew  1       SOL       HW1      1       0.52422   1.00800
  3   HW_tip4pew  1       SOL       HW2      1       0.52422   1.00800
  4   MW          1       SOL       MW       1      -1.04844   0.00000

[ settles ]
; i	funct	doh	dhh
1	1	0.09572	0.15139

[ virtual_sites3 ]
; Vsite from                    funct   a               b
4       1       2       3       1       0.106676721     0.106676721

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

[ molecules ]
; Compound        #mols
SOL     1