diff --git a/applications/solvers/molecularDynamics/gnemdFoam/Make/options b/applications/solvers/molecularDynamics/gnemdFoam/Make/options index 80f977345684ed70cfcff7d09a17b0dc1a7770d0..89431d062560428f33fd5f5986f6b937270edee1 100755 --- a/applications/solvers/molecularDynamics/gnemdFoam/Make/options +++ b/applications/solvers/molecularDynamics/gnemdFoam/Make/options @@ -1,5 +1,6 @@ EXE_INC = \ - -I$(LIB_SRC)/lagrangian/molecule/lnInclude \ + -I$(LIB_SRC)/lagrangian/molecularDynamics/molecule/lnInclude \ + -I$(LIB_SRC)/lagrangian/molecularDynamics/potential/lnInclude \ -I$(LIB_SRC)/finiteVolume/lnInclude \ -I$(LIB_SRC)/lagrangian/basic/lnInclude \ -I$(LIB_SRC)/meshTools/lnInclude @@ -8,4 +9,5 @@ EXE_LIBS = \ -lmeshTools \ -lfiniteVolume \ -llagrangian \ - -lmolecule + -lmolecule \ + -lpotential diff --git a/applications/solvers/molecularDynamics/mdEquilibrationFoam/Make/options b/applications/solvers/molecularDynamics/mdEquilibrationFoam/Make/options index 80f977345684ed70cfcff7d09a17b0dc1a7770d0..89431d062560428f33fd5f5986f6b937270edee1 100755 --- a/applications/solvers/molecularDynamics/mdEquilibrationFoam/Make/options +++ b/applications/solvers/molecularDynamics/mdEquilibrationFoam/Make/options @@ -1,5 +1,6 @@ EXE_INC = \ - -I$(LIB_SRC)/lagrangian/molecule/lnInclude \ + -I$(LIB_SRC)/lagrangian/molecularDynamics/molecule/lnInclude \ + -I$(LIB_SRC)/lagrangian/molecularDynamics/potential/lnInclude \ -I$(LIB_SRC)/finiteVolume/lnInclude \ -I$(LIB_SRC)/lagrangian/basic/lnInclude \ -I$(LIB_SRC)/meshTools/lnInclude @@ -8,4 +9,5 @@ EXE_LIBS = \ -lmeshTools \ -lfiniteVolume \ -llagrangian \ - -lmolecule + -lmolecule \ + -lpotential diff --git a/applications/utilities/preProcessing/molConfig/Make/options b/applications/utilities/preProcessing/molConfig/Make/options index 196a4d66ddba259f0d7547f781a9c925db63b0eb..aab9a2ca4f7e9119ebfa389b5b14b74911317f1a 100755 --- a/applications/utilities/preProcessing/molConfig/Make/options +++ b/applications/utilities/preProcessing/molConfig/Make/options @@ -3,7 +3,8 @@ EXE_INC = \ -I$(velocityDistributions) \ -I$(LIB_SRC)/meshTools/lnInclude \ -I$(LIB_SRC)/dynamicMesh/lnInclude \ - -I$(LIB_SRC)/lagrangian/molecule/lnInclude \ + -I$(LIB_SRC)/lagrangian/molecularDynamics/molecule/lnInclude \ + -I$(LIB_SRC)/lagrangian/molecularDynamics/potential/lnInclude \ -I$(LIB_SRC)/lagrangian/basic/lnInclude \ -I$(LIB_SRC)/finiteVolume/lnInclude @@ -12,4 +13,5 @@ EXE_LIBS = \ -ldynamicMesh \ -lfiniteVolume \ -llagrangian \ - -lmolecule + -lmolecule \ + -lpotential diff --git a/tutorials/mdEquilibrationFoam/Allclean b/tutorials/mdEquilibrationFoam/Allclean new file mode 100755 index 0000000000000000000000000000000000000000..3d688adfb3e4b393c27afd30a49c00e5fcc7ef7c --- /dev/null +++ b/tutorials/mdEquilibrationFoam/Allclean @@ -0,0 +1,13 @@ +#!/bin/sh + +currDir=`pwd` +application=`basename $currDir` +cases="periodicCube" + +tutorialPath=`dirname $0`/.. +. $tutorialPath/CleanFunctions + +for case in $cases +do + cleanCase $case +done diff --git a/tutorials/mdEquilibrationFoam/Allrun b/tutorials/mdEquilibrationFoam/Allrun new file mode 100755 index 0000000000000000000000000000000000000000..eefbf1aded0c0a5d5123f285ce3e6a1d6d64a8f3 --- /dev/null +++ b/tutorials/mdEquilibrationFoam/Allrun @@ -0,0 +1,19 @@ +#!/bin/sh + +currDir=`pwd` +application=`basename $currDir` +cases="periodicCube" + +tutorialPath=`dirname $0`/.. +. $tutorialPath/RunFunctions +. $tutorialPath/CleanFunctions + + +for case in $cases +do + runApplication blockMesh $case + + runApplication molConfig $case + + runApplication $application $case +done diff --git a/tutorials/mdEquilibrationFoam/periodicCube/Allrun b/tutorials/mdEquilibrationFoam/periodicCube/Allrun deleted file mode 100755 index 2121179f1cf87b8138d978cfb95c245e29edbff1..0000000000000000000000000000000000000000 --- a/tutorials/mdEquilibrationFoam/periodicCube/Allrun +++ /dev/null @@ -1,10 +0,0 @@ -#!/bin/sh -# Source tutorial run functions -. $WM_PROJECT_DIR/bin/tools/RunFunctions - -# Get application name from directory -application=`basename $PWD` - -runApplication blockMesh -runApplication molConfig -runApplication $application diff --git a/tutorials/mdEquilibrationFoam/periodicCube/system/mdSolution b/tutorials/mdEquilibrationFoam/periodicCube/system/mdSolution index 681963175de629fcb9ebab3a3a3ebd0b5893e716..c72bb260facf92c9cacb0cc02e4f7679d0e35926 100644 --- a/tutorials/mdEquilibrationFoam/periodicCube/system/mdSolution +++ b/tutorials/mdEquilibrationFoam/periodicCube/system/mdSolution @@ -26,6 +26,4 @@ integrationMethod verletLeapfrog; potentialEnergyLimit 5.256e-20; -guardRadius 0; - // ************************************************************************* // \ No newline at end of file diff --git a/tutorials/mdEquilibrationFoam/periodicCube/system/potentialDict b/tutorials/mdEquilibrationFoam/periodicCube/system/potentialDict index 78fa1c77465f435999e8df2b11c6388c64fa3b6b..f4d27d298b0f82c26d5dd86fc1be3a153f1fa708 100644 --- a/tutorials/mdEquilibrationFoam/periodicCube/system/potentialDict +++ b/tutorials/mdEquilibrationFoam/periodicCube/system/potentialDict @@ -22,7 +22,7 @@ FoamFile // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // -// Subdictionaries specifying types of intermoleular potential. +// Subdictionaries specifying types of intermolecular potential. // Sub-sub dictionaries specify the potentials themselves. // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // @@ -52,14 +52,24 @@ pair { Ar-Ar { - potentialType maitlandSmithTabulated; - m 13.0; - gamma 7.5; - rm 0.3756e-9; - epsilon 1.990108438e-21; - rCut 1.0e-9; + pairPotential azizChen; + rCut 1.2e-9; rMin 0.15e-9; dr 2e-14; + azizChenCoeffs + { + epsilon 1.97742255e-21; + rm 3.759e-10; + A 0.9502720e7; + alpha 16.345655; + C6 1.0914254; + C8 0.6002595; + C10 0.3700113; + D 1.4; + gamma 2.0; + } + energyScalingFunction noScaling; + writeTables yes; } } @@ -70,8 +80,12 @@ tether { Ar { - potentialType harmonicSpring; - springConstant 0.0277; + tetherPotential restrainedHarmonicSpring; + restrainedHarmonicSpringCoeffs + { + springConstant 0.0277; + rR 1.2e-9; + } } }