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gmx.ff
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spc.itp
1
[ moleculetype ]
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; molname nrexcl
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SOL 2
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[ atoms ]
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; nr type resnr residue atom cgnr charge mass
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1 OW 1 SOL OW 1 -0.82
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2 HW 1 SOL HW1 1 0.41
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3 HW 1 SOL HW2 1 0.41
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#ifndef FLEXIBLE
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[ settles ]
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; OW funct doh dhh
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1 1 0.1 0.16330
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[ exclusions ]
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1 2 3
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2 1 3
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3 1 2
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#else
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[ bonds ]
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; i j funct length force.c.
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1 2 1 0.1 345000 0.1 345000
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1 3 1 0.1 345000 0.1 345000
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[ angles ]
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; i j k funct angle force.c.
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2 1 3 1 109.47 383 109.47 383
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#endif