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)
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