changed lammps inputs in examples for SPICA

This commit is contained in:
yskmiyazaki
2022-07-08 17:16:15 +09:00
parent 20182a194f
commit c71e1cd470
15 changed files with 13 additions and 12 deletions

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@ -1,7 +1,8 @@
LAMMPS CG-SDK example problems LAMMPS CG-SPICA example problems
Each of these sub-directories contains a sample problem for the SDK Each of these sub-directories contains a sample problem for
coarse grained MD potentials that you can run with LAMMPS. the SPICA (formerly called SDK) coarse grained MD potentials
that you can run with LAMMPS.
These are the two sample systems These are the two sample systems
@ -9,11 +10,11 @@ peg-verlet: coarse grained PEG surfactant/water mixture lamella
verlet version verlet version
this example uses the plain LJ term only, no charges. this example uses the plain LJ term only, no charges.
two variants are provided regular harmonic angles and two variants are provided regular harmonic angles and
the SDK variant that includes 1-3 LJ repulsion. the SPICA variant that includes 1-3 LJ repulsion.
sds-monolayer: coarse grained SDS surfactant monolayers at water/vapor sds-monolayer: coarse grained SDS surfactant monolayers at water/vapor
interface. interface.
this example uses the SDK LJ term with coulomb and shows this example uses the SPICA LJ term with coulomb and shows
how to use the combined coulomb style vs. hybrid/overlay how to use the combined coulomb style vs. hybrid/overlay
with possible optimizations due to the small number of with possible optimizations due to the small number of
charged particles in this system charged particles in this system

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@ -9,7 +9,7 @@ atom_style angle
processors * * 1 processors * * 1
# read topology and force field # read topology and force field
pair_style lj/sdk 15.0 pair_style lj/sdk 15.0 # compatible with "lj/spica"
bond_style harmonic bond_style harmonic
angle_style harmonic angle_style harmonic
special_bonds lj/coul 0.0 0.0 1.0 special_bonds lj/coul 0.0 0.0 1.0

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@ -9,9 +9,9 @@ atom_style angle
processors * * 1 processors * * 1
# read topology and force field # read topology and force field
pair_style lj/sdk 15.0 pair_style lj/sdk 15.0 # compatible with "lj/spica"
bond_style harmonic bond_style harmonic
angle_style sdk angle_style sdk # compatible with "spica"
special_bonds lj/coul 0.0 0.0 1.0 special_bonds lj/coul 0.0 0.0 1.0
read_data data.pegc12e8.gz read_data data.pegc12e8.gz

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@ -5,9 +5,9 @@ dimension 3
atom_style full atom_style full
processors * * 1 processors * * 1
pair_style hybrid/overlay lj/sdk 15.0 coul/long 26.5 pair_style hybrid/overlay lj/sdk 15.0 coul/long 26.5 # "lj/sdk" is compatible with "lj/spica"
bond_style harmonic bond_style harmonic
angle_style sdk angle_style sdk # compatible with "spica"
special_bonds lj/coul 0.0 0.0 1.0 special_bonds lj/coul 0.0 0.0 1.0
read_data data.sds.gz read_data data.sds.gz

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@ -5,9 +5,9 @@ dimension 3
atom_style full atom_style full
processors * * 1 processors * * 1
pair_style lj/sdk/coul/long 15.0 pair_style lj/sdk/coul/long 15.0 # compatible with "lj/spica/coul/long"
bond_style harmonic bond_style harmonic
angle_style sdk angle_style sdk # compatible with "spica"
special_bonds lj/coul 0.0 0.0 1.0 special_bonds lj/coul 0.0 0.0 1.0
read_data data.sds.gz read_data data.sds.gz