115 lines
3.6 KiB
C++
115 lines
3.6 KiB
C++
/*--------------------------------*- C++ -*----------------------------------*\
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| ========= | |
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| \\ / F ield | foam-extend: Open Source CFD |
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| \\ / O peration | Version: 4.0 |
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| \\ / A nd | Web: http://www.foam-extend.org |
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| \\/ M anipulation | |
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\*---------------------------------------------------------------------------*/
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FoamFile
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{
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version 2.0;
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format ascii;
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class dictionary;
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object potentials;
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}
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// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
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// Subdictionaries specifying types of intermolecular potential.
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// Sub-sub dictionaries specify the potentials themselves.
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// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
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// Removal order
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// This is the order in which to remove overlapping pairs if more than one
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// type of molecule is present. The most valuable molecule type is at the
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// right hand end, the molecule that will be removed 1st is 1st on the list.
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// Not all types need to be present, a molecule that is not present is
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// automatically less valuable than any on the list. For molecules of the
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// same type there is no control over which is removed.
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removalOrder ( water );
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// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
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// Potential Energy Limit
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// Maximum permissible pair energy allowed at startup. Used to remove
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// overlapping molecules created during preprocessing.
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potentialEnergyLimit 1e-18;
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// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
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// Pair potentials
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// If a pair are not present here it is assumed that they do not interact.
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// Electrostatic pair interactions are not listed here - they are handled
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// separately.
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// If there are r different type of molecules, and a pair force is required
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// between all combinations, then there are C = r(r+1)/2 combinations,
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// i.e. for r = {1,2,3,4}, C = {1,3,6,10} (sum of triangular numbers).
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// Pair potentials are specified by the combinaition of their ids,
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// for MOLA and MOLB, "MOLA-MOLB" OR "MOLB-MOLA" is acceptable
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// (strictly OR, both or neither will throw an error)
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pair
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{
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O-O
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{
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pairPotential lennardJones;
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rCut 1.0e-9;
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rMin 0.1e-9;
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dr 1e-13;
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lennardJonesCoeffs
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{
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sigma 3.154e-10;
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epsilon 1.07690722e-21;
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}
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energyScalingFunction noScaling;
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writeTables yes;
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}
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electrostatic
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{
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pairPotential dampedCoulomb;
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rCut 1e-9;
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rMin 2e-11;
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dr 2e-12;
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dampedCoulombCoeffs
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{
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alpha 2e9;
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}
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energyScalingFunction shiftedForce;
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writeTables yes;
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}
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}
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// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
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// Tethering Potentials
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tether
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{
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O
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{
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tetherPotential restrainedHarmonicSpring;
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restrainedHarmonicSpringCoeffs
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{
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springConstant 0.277;
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rR 1.2e-9;
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}
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}
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}
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// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
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// External Forces
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// Bulk external forces (namely gravity) will be specified as forces rather
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// than potentials to allow their direction to be controlled.
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external
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{
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gravity (0 0 0);
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}
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// ************************************************************************* //
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