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consolidate treatment of rigid four-site water
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‎doc/tinker-guide.pdf‎

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‎example/dang.key‎

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polarization MUTUAL
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mutual-11-scale 0.0
2020

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## Dang-Chang Parameters (J Chem Phys, 106, 8149-8159, 1997)
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atom 1 OW "Dang-Chang Water O" 8 15.995 3
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atom 2 HW "Dang-Chang Water H" 1 1.008 1
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atom 3 M "Dang-Chang Water M" 0 0.001 1

‎example/nada.key‎

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epsilonrule GEOMETRIC
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dielectric 1.0
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## Nada-Eerden Parameters (J Chem Phys, 118, 7401-7413, 2003)
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atom 1 O "Nada-Eerden Water O" 8 15.995 5
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atom 2 H "Nada-Eerden Water H" 1 1.008 1
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atom 3 Lp "Nada-Eerden Water Lp" 0 0.000 1
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atom 4 M "Nada-Eerden Water M" 0 0.000 1
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bond 1 2 500.0 0.9800
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bond 1 3 500.0 0.8892
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bond 1 4 500.0 0.2300
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bond 1 2 1000.0 0.9800
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bond 1 3 1000.0 0.8892
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bond 1 4 1000.0 0.2300
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angle 2 1 2 100.0 108.0000
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angle 2 1 3 100.0 109.4464
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angle 2 1 4 100.0 54.0000

‎example/nada.xyz‎

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12 Nada-van der Eerden Water Dimer
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1 O 0.000000 0.000000 0.000000 1 2 3 4 5 6
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2 H 0.329335 -0.792863 -0.472555 2 1
4-
3 H 0.329342 0.792809 -0.472636 2 1
5-
4 Lp 0.313270 0.000041 0.832189 3 1
6-
5 Lp -0.889181 0.000003 -0.005768 3 1
7-
6 M 0.131501 -0.000010 -0.188700 4 1
8-
7 O -2.655868 -0.000007 -0.132439 1 8 9 10 11 12
9-
8 H -3.049789 0.000042 0.764905 2 7
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9 H -1.680716 0.000000 -0.035093 2 7
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10 Lp -2.909970 0.732781 -0.567331 3 7
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11 Lp -2.909966 -0.732845 -0.567248 3 7
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12 M -2.539830 0.000005 0.066144 4 7
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1 O 1.293234 0.000000 -0.064835 1 2 3 4 5 6
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2 H 1.622572 0.792836 0.407761 2 1
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3 H 1.622572 -0.792836 0.407761 2 1
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4 Lp 1.606507 -0.000000 -0.897024 3 1
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5 Lp 0.404053 0.000000 -0.059069 3 1
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6 M 1.424734 0.000000 0.123865 4 1
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7 O -1.362627 0.000000 0.067605 1 8 9 10 11 12
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8 H -1.756550 0.000000 -0.829738 2 7
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9 H -0.387476 0.000000 -0.029742 2 7
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10 Lp -1.616726 -0.732813 0.502456 3 7
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11 Lp -1.616726 0.732813 0.502456 3 7
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12 M -1.246590 0.000000 -0.130978 4 7

‎example/opc.key‎

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electric 332.0522173
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dielectric 1.0000
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## Parameters for OPC (J Phys Chem Lett, 5, 3863-3871, 2014)
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## OPC Parameters (J Phys Chem Lett, 5, 3863-3871, 2014)
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atom 1 O "OPC Water O" 8 15.995 3
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atom 2 H "OPC Water H" 1 1.008 2

‎example/spc.key‎

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epsilonrule GEOMETRIC
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dielectric 1.0
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## SPC Parameters (Berendsen, et al, Intermolecular Forces, p 331, 1981)
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atom 1 O "SPC Water O" 8 15.995 2
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atom 2 H "SPC Water H" 1 1.008 1
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‎example/tip3f.key‎

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epsilonrule GEOMETRIC
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dielectric 1.0
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## TIP3F Parameters (J Chem Phys, 91, 3349-3354, 1987)
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atom 1 O "TIP3F Water O" 8 15.995 2
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atom 2 H "TIP3F Water H" 1 1.008 1
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‎example/tip3f.xyz‎

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6 TIP3F Water Dimer
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1 O 0.000000 0.000000 0.000000 1 2 3
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2 H -0.974993 0.000000 -0.034654 2 1
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3 H 0.163320 -0.000001 0.942147 2 1
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4 O -2.728343 0.000000 0.090156 1 5 6
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5 H -3.290938 0.753669 -0.106597 2 4
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6 H -3.290938 -0.753669 -0.106598 2 4
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1 O 1.418367 0.000000 -0.059461 1 2 3
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2 H 0.443373 0.000000 -0.094113 2 1
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3 H 1.581685 0.000000 0.882686 2 1
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4 O -1.309968 0.000000 0.030695 1 5 6
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5 H -1.872562 0.753669 -0.166058 2 4
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6 H -1.872562 -0.753669 -0.166058 2 4

‎example/tip3p.key‎

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epsilonrule GEOMETRIC
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dielectric 1.0
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## TIP3P Parameters (J Chem Phys, 79, 926-935, 1983)
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atom 1 O "TIP3P Water O" 8 15.995 2
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atom 2 H "TIP3P Water H" 1 1.008 1
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‎example/tip4f.key‎

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epsilonrule GEOMETRIC
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dielectric 1.0000
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## Parameters for TIP4F (J Chem Phys, 115, 10758-10768, 2001)
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atom 1 O "TIP4F Water O" 8 15.995 3
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atom 2 H "TIP4F Water H" 1 1.008 1
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atom 3 M "TIP4F Water M" 0 0.000 1

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