tutorials/discreteMethods/molecularDynamics/mdEquilibrationFoam/periodicCubeWater/constant/moleculeProperties

   1 /*--------------------------------*- C++ -*----------------------------------*\
   2 | =========                 |                                                 |
   3 | \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
   4 |  \\    /   O peration     | Version:  1.6                                   |
   5 |   \\  /    A nd           | Web:      http://www.OpenFOAM.org               |
   6 |    \\/     M anipulation  |                                                 |
   7 \*---------------------------------------------------------------------------*/
   8 FoamFile
   9 {
  10     version     2.0;
  11     format      ascii;
  12     class       dictionary;
  13     location    "constant";
  14     object      moleculeProperties;
  15 }
  16 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
  17
  18 water
  19 {
  20     siteIds                     (H H O M);
  21     pairPotentialSiteIds        (O);
  22     siteReferencePositions
  23     (
  24         (7.56950327263661e-11 5.85882276618295e-11 0)
  25         (-7.56950327263661e-11 5.85882276618295e-11 0)
  26         (0 0 0)
  27         (0 1.5e-11 0)
  28     );
  29     siteMasses
  30     (
  31         1.67353255e-27
  32         1.67353255e-27
  33         2.6560176e-26
  34         0
  35     );
  36     siteCharges
  37     (
  38         8.3313177324e-20
  39         8.3313177324e-20
  40         0
  41         -1.66626354648e-19
  42     );
  43 }
  44
  45 water2
  46 {
  47     siteIds                     (H2 H2 O M2);
  48     pairPotentialSiteIds        (O);
  49     siteReferencePositions
  50     (
  51         (7.56950327263661e-11 5.85882276618295e-11 0)
  52         (-7.56950327263661e-11 5.85882276618295e-11 0)
  53         (0 0 0)
  54         (0 1.5e-11 0)
  55     );
  56     siteMasses
  57     (
  58         1.67353255e-27
  59         1.67353255e-27
  60         2.6560176e-26
  61         0
  62     );
  63     siteCharges
  64     (
  65         8.3313177324e-20
  66         8.3313177324e-20
  67         0
  68         -1.66626354648e-19
  69     );
  70 }
  71
  72 // ************************************************************************* //