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updating molecularDynamics functionality with Graham's latest changes

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This commit is contained in:
andy
2008-06-23 17:55:35 +01:00
committed by graham
parent 12e0fc01c0
commit b33f76e5cb
22 changed files with 1810 additions and 0 deletions
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73
tutorials/mdEquilibrationFoam/periodicCube/constant/polyMesh/blockMeshDict Normal file
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/*---------------------------------------------------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: 1.3 |
| \\ / A nd | Web: http://www.openfoam.org |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
root "";
case "";
instance "";
local "";
class dictionary;
object blockMeshDict;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
convertToMeters 2.462491658e-9;
vertices
(
(-1 -1 -1)
(1 -1 -1)
(1 1 -1)
(-1 1 -1)
(-1 -1 1)
(1 -1 1)
(1 1 1)
(-1 1 1)
);
blocks
(
hex (0 1 2 3 4 5 6 7) liquid (12 12 12) simpleGrading (1 1 1)
);
patches
(
cyclic
periodicX
(
(1 2 6 5)
(0 4 7 3)
)
cyclic
periodicY
(
(2 3 7 6)
(0 1 5 4)
)
cyclic
periodicZ
(
(0 3 2 1)
(4 5 6 7)
)
)
mergePatchPairs
(
);
// ************************************************************************* //

67
tutorials/mdEquilibrationFoam/periodicCube/system/fvSchemes Normal file
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/*---------------------------------------------------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: 1.3 |
| \\ / A nd | Web: http://www.openfoam.org |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
root "";
case "";
instance "";
local "";
class dictionary;
object fvSchemes;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
ddtSchemes
{
default Euler;
}
gradSchemes
{
default Gauss linear;
grad(p) Gauss linear;
}
divSchemes
{
default none;
div(phi,U) Gauss linear;
}
laplacianSchemes
{
default none;
laplacian(nu,U) Gauss linear corrected;
laplacian(1|A(U),p) Gauss linear corrected;
}
interpolationSchemes
{
default linear;
interpolate(HbyA) linear;
}
snGradSchemes
{
default corrected;
}
fluxRequired
{
default no;
p;
}
// ************************************************************************* //

40
tutorials/mdEquilibrationFoam/periodicCube/system/fvSolution Normal file
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/*---------------------------------------------------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: 1.3 |
| \\ / A nd | Web: http://www.openfoam.org |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
root "";
case "";
instance "";
local "";
class dictionary;
object fvSolution;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
solvers
{
p ICCG 1e-06 0;
U BICCG 1e-05 0;
}
PISO
{
nCorrectors 2;
nNonOrthogonalCorrectors 0;
pRefCell 0;
pRefValue 0;
}
// ************************************************************************* //

27
tutorials/mdEquilibrationFoam/periodicCube/system/mdEquilibrationDict Normal file
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/*---------------------------------------------------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: 1.4.1 |
| \\ / A nd | Web: http://www.openfoam.org |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
root "";
case "";
instance "";
local "";
class dictionary;
object mdEquilibrationDict;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
equilibrationTargetTemperature 300.0;
// ************************************************************************* //

43
tutorials/mdEquilibrationFoam/periodicCube/system/molConfigDict Normal file
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/*---------------------------------------------------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: 1.3 |
| \\ / A nd | Web: http://www.openfoam.org |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
root "";
case "";
instance "";
local "";
class dictionary;
object molConfigDict;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
// Euler angles, expressed in degrees as phi, theta, psi,
// see http://mathworld.wolfram.com/EulerAngles.html
liquid
{
massDensity 1220.0;
temperature 300.0;
velocityDistribution maxwellian;
bulkVelocity (0.0 0.0 0.0);
id Ar;
mass 6.63352033e-26;
latticeStructure SC;
anchor (0.0 0.0 0.0);
anchorSpecifies molecule;
tethered no;
orientationAngles (0 0 0);
}
// ************************************************************************* //