openfoam/tutorials/discreteMethods/molecularDynamics/gnemdFoam/constrictedChannel/system/potentialDict

/*--------------------------------*- C++ -*----------------------------------*\
| =========                 |                                                 |
| \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox           |
|  \\    /   O peration     | Version:  1.5                                   |
|   \\  /    A nd           | Web:      www.OpenFOAM.org                      |
|    \\/     M anipulation  |                                                 |
\*---------------------------------------------------------------------------*/
FoamFile
{
    version     2.0;
    format      ascii;
    class       dictionary;
    location    "system";
    object      potentialDict;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

removalOrder    2 ( Ne Ar );

pair
{
    Ar-Ar
    {
        pairPotential   maitlandSmith;
        rCut            1e-09;
        rMin            1.5e-10;
        dr              5e-14;
        maitlandSmithCoeffs
        {
            m               13;
            gamma           7.5;
            rm              3.756e-10;
            epsilon         1.990108438e-21;
        }

        energyScalingFunction doubleSigmoid;
        doubleSigmoidCoeffs
        {
            shift1          9e-10;
            scale1          -64771072;
            shift2          9.7e-10;
            scale2          -259084288;
        }

        writeTables     yes;
    }

    Ar-Ne
    {
        pairPotential   maitlandSmith;
        rCut            9e-10;
        rMin            1e-10;
        dr              5e-14;
        maitlandSmithCoeffs
        {
            m               13;
            gamma           4;
            rm              3.48e-10;
            epsilon         8.765026657e-22;
        }

        energyScalingFunction shiftedForce;
        writeTables     yes;
    }

    Ne-Ne
    {
        pairPotential   maitlandSmith;
        rCut            8e-10;
        rMin            1e-10;
        dr              5e-14;
        maitlandSmithCoeffs
        {
            m               13;
            gamma           5;
            rm              3.0739e-10;
            epsilon         5.813260729e-22;
        }

        energyScalingFunction shiftedForce;
        writeTables     yes;
    }
}

tether
{
    Ar
    {
        tetherPotential restrainedHarmonicSpring;
        restrainedHarmonicSpringCoeffs
        {
            springConstant  0.1;
            rR              1.2e-09;
        }
    }
}

external
{
    gravity         ( 0 0 0 );
}


// ************************************************************************* //