diff --git a/examples/PACKAGES/cgsdk/README b/examples/PACKAGES/cgspica/README similarity index 60% rename from examples/PACKAGES/cgsdk/README rename to examples/PACKAGES/cgspica/README index 09b9b0a8ea..448bdda2a7 100644 --- a/examples/PACKAGES/cgsdk/README +++ b/examples/PACKAGES/cgspica/README @@ -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 -coarse grained MD potentials that you can run with LAMMPS. +Each of these sub-directories contains a sample problem for +the SPICA (formerly called SDK) coarse grained MD potentials +that you can run with LAMMPS. These are the two sample systems @@ -9,11 +10,11 @@ peg-verlet: coarse grained PEG surfactant/water mixture lamella verlet version this example uses the plain LJ term only, no charges. 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 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 with possible optimizations due to the small number of charged particles in this system diff --git a/examples/PACKAGES/cgsdk/peg-verlet/data.pegc12e8.gz b/examples/PACKAGES/cgspica/peg-verlet/data.pegc12e8.gz similarity index 100% rename from examples/PACKAGES/cgsdk/peg-verlet/data.pegc12e8.gz rename to examples/PACKAGES/cgspica/peg-verlet/data.pegc12e8.gz diff --git a/examples/PACKAGES/cgsdk/peg-verlet/in.pegc12e8 b/examples/PACKAGES/cgspica/peg-verlet/in.pegc12e8 similarity index 93% rename from examples/PACKAGES/cgsdk/peg-verlet/in.pegc12e8 rename to examples/PACKAGES/cgspica/peg-verlet/in.pegc12e8 index b8e71b849f..037c1334a7 100644 --- a/examples/PACKAGES/cgsdk/peg-verlet/in.pegc12e8 +++ b/examples/PACKAGES/cgspica/peg-verlet/in.pegc12e8 @@ -9,7 +9,7 @@ atom_style angle processors * * 1 # read topology and force field -pair_style lj/sdk 15.0 +pair_style lj/sdk 15.0 # compatible with "lj/spica" bond_style harmonic angle_style harmonic special_bonds lj/coul 0.0 0.0 1.0 diff --git a/examples/PACKAGES/cgsdk/peg-verlet/in.pegc12e8-angle b/examples/PACKAGES/cgspica/peg-verlet/in.pegc12e8-angle similarity index 87% rename from examples/PACKAGES/cgsdk/peg-verlet/in.pegc12e8-angle rename to examples/PACKAGES/cgspica/peg-verlet/in.pegc12e8-angle index 32773f4950..35b5fcdeb7 100644 --- a/examples/PACKAGES/cgsdk/peg-verlet/in.pegc12e8-angle +++ b/examples/PACKAGES/cgspica/peg-verlet/in.pegc12e8-angle @@ -9,9 +9,9 @@ atom_style angle processors * * 1 # read topology and force field -pair_style lj/sdk 15.0 +pair_style lj/sdk 15.0 # compatible with "lj/spica" bond_style harmonic -angle_style sdk +angle_style sdk # compatible with "spica" special_bonds lj/coul 0.0 0.0 1.0 read_data data.pegc12e8.gz diff --git a/examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.1 b/examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8-angle.g++.1 similarity index 100% rename from examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.1 rename to examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8-angle.g++.1 diff --git a/examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.4 b/examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8-angle.g++.4 similarity index 100% rename from examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.4 rename to examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8-angle.g++.4 diff --git a/examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.1 b/examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8.g++.1 similarity index 100% rename from examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.1 rename to examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8.g++.1 diff --git a/examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.4 b/examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8.g++.4 similarity index 100% rename from examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.4 rename to examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8.g++.4 diff --git a/examples/PACKAGES/cgsdk/sds-monolayer/data.sds.gz b/examples/PACKAGES/cgspica/sds-monolayer/data.sds.gz similarity index 100% rename from examples/PACKAGES/cgsdk/sds-monolayer/data.sds.gz rename to examples/PACKAGES/cgspica/sds-monolayer/data.sds.gz diff --git a/examples/PACKAGES/cgsdk/sds-monolayer/in.sds-hybrid b/examples/PACKAGES/cgspica/sds-monolayer/in.sds-hybrid similarity index 91% rename from examples/PACKAGES/cgsdk/sds-monolayer/in.sds-hybrid rename to examples/PACKAGES/cgspica/sds-monolayer/in.sds-hybrid index eb3eca9c96..9fc1416635 100644 --- a/examples/PACKAGES/cgsdk/sds-monolayer/in.sds-hybrid +++ b/examples/PACKAGES/cgspica/sds-monolayer/in.sds-hybrid @@ -5,9 +5,9 @@ dimension 3 atom_style full 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 -angle_style sdk +angle_style sdk # compatible with "spica" special_bonds lj/coul 0.0 0.0 1.0 read_data data.sds.gz diff --git a/examples/PACKAGES/cgsdk/sds-monolayer/in.sds-regular b/examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular similarity index 91% rename from examples/PACKAGES/cgsdk/sds-monolayer/in.sds-regular rename to examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular index 217c15697e..e64882aaa0 100644 --- a/examples/PACKAGES/cgsdk/sds-monolayer/in.sds-regular +++ b/examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular @@ -5,9 +5,9 @@ dimension 3 atom_style full 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 -angle_style sdk +angle_style sdk # compatible with "spica" special_bonds lj/coul 0.0 0.0 1.0 read_data data.sds.gz diff --git a/examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.1 b/examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-hybrid.g++.1 similarity index 100% rename from examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.1 rename to examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-hybrid.g++.1 diff --git a/examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.4 b/examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-hybrid.g++.4 similarity index 100% rename from examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.4 rename to examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-hybrid.g++.4 diff --git a/examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.1 b/examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-regular.g++.1 similarity index 100% rename from examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.1 rename to examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-regular.g++.1 diff --git a/examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.4 b/examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-regular.g++.4 similarity index 100% rename from examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.4 rename to examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-regular.g++.4