changed lammps inputs in examples for SPICA
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@ -1,7 +1,8 @@
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LAMMPS CG-SDK example problems
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LAMMPS CG-SPICA example problems
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Each of these sub-directories contains a sample problem for the SDK
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coarse grained MD potentials that you can run with LAMMPS.
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Each of these sub-directories contains a sample problem for
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the SPICA (formerly called SDK) coarse grained MD potentials
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that you can run with LAMMPS.
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These are the two sample systems
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@ -9,11 +10,11 @@ peg-verlet: coarse grained PEG surfactant/water mixture lamella
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verlet version
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this example uses the plain LJ term only, no charges.
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two variants are provided regular harmonic angles and
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the SDK variant that includes 1-3 LJ repulsion.
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the SPICA variant that includes 1-3 LJ repulsion.
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sds-monolayer: coarse grained SDS surfactant monolayers at water/vapor
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interface.
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this example uses the SDK LJ term with coulomb and shows
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this example uses the SPICA LJ term with coulomb and shows
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how to use the combined coulomb style vs. hybrid/overlay
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with possible optimizations due to the small number of
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charged particles in this system
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@ -9,7 +9,7 @@ atom_style angle
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processors * * 1
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# read topology and force field
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pair_style lj/sdk 15.0
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pair_style lj/sdk 15.0 # compatible with "lj/spica"
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bond_style harmonic
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angle_style harmonic
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special_bonds lj/coul 0.0 0.0 1.0
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@ -9,9 +9,9 @@ atom_style angle
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processors * * 1
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# read topology and force field
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pair_style lj/sdk 15.0
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pair_style lj/sdk 15.0 # compatible with "lj/spica"
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bond_style harmonic
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angle_style sdk
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angle_style sdk # compatible with "spica"
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special_bonds lj/coul 0.0 0.0 1.0
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read_data data.pegc12e8.gz
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@ -5,9 +5,9 @@ dimension 3
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atom_style full
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processors * * 1
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pair_style hybrid/overlay lj/sdk 15.0 coul/long 26.5
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pair_style hybrid/overlay lj/sdk 15.0 coul/long 26.5 # "lj/sdk" is compatible with "lj/spica"
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bond_style harmonic
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angle_style sdk
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angle_style sdk # compatible with "spica"
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special_bonds lj/coul 0.0 0.0 1.0
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read_data data.sds.gz
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@ -5,9 +5,9 @@ dimension 3
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atom_style full
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processors * * 1
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pair_style lj/sdk/coul/long 15.0
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pair_style lj/sdk/coul/long 15.0 # compatible with "lj/spica/coul/long"
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bond_style harmonic
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angle_style sdk
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angle_style sdk # compatible with "spica"
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special_bonds lj/coul 0.0 0.0 1.0
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read_data data.sds.gz
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