[gmx-users] Re: itp file for D2O (cuong nguyen)

[Gerrit Groenhof]

  Please check the paper by Grigera JCP 2001 114 8064 for the derivation 
for this model.

[ moleculetype ]
; molname       nrexcl
SOL             2

[ atoms ]
;   nr   type  resnr residue  atom   cgnr     charge       mass
      1     OD      1    SOL     OW      1      -0.87    15.99940
      2      D      1    SOL    HW1      1       0.435    2.01600
      3      D      1    SOL    HW2      1       0.435    2.01600

#ifdef FLEXIBLE
[ bonds ]
; i     j       funct   length  force.c.
1       2       1       0.1     345000  0.1     345000
1       3       1       0.1     345000  0.1     345000

[ angles ]
; i     j       k       funct   angle   force.c.
2       1       3       1       109.43  383     109.47  383
#else
[ settles ]
; OW    funct   doh     dhh
1       1       0.1     0.16326

[ exclusions ]
1       2       3
2       1       3
3       1       2
#endif

in addition you need the LJ parameters for the OD and D (none actually)

    OD      8  0.000      0.000     A  0.0026160606 2.633235e-06
     D      1  0.000      0.000     A  0 0


>     2. itp file for D2O (cuong nguyen)