diff --git a/examples/USER/misc/zhou/Ag_O1X5.5_O2X0.55.eam.fs b/examples/USER/misc/momb/Ag_O1X5.5_O2X0.55.eam.fs similarity index 100% rename from examples/USER/misc/zhou/Ag_O1X5.5_O2X0.55.eam.fs rename to examples/USER/misc/momb/Ag_O1X5.5_O2X0.55.eam.fs diff --git a/examples/USER/misc/zhou/README b/examples/USER/misc/momb/README similarity index 84% rename from examples/USER/misc/zhou/README rename to examples/USER/misc/momb/README index 9921ea1fed799b91fdded198b5a6e57ef2dafb14..0d4b07582b40863ec66e9a911dc7aff6bbeede00 100644 --- a/examples/USER/misc/zhou/README +++ b/examples/USER/misc/momb/README @@ -1,10 +1,10 @@ -pair_style zhou example +pair_style momb example ================= -This folder contains a example of the use of pair_style zhou for system +This folder contains a example of the use of pair_style momb for system containing Ag, ethylene glycol (EG) and polyvinylpyrrolidone (PVP). The pair_style is designed for the interaction between metals and organic -compounds. For this Ag-EG-PVP system, we use pair_style zhou for the +compounds. For this Ag-EG-PVP system, we use pair_style momb for the interaction between Ag and the oxygen atom in EG and PVP, as described in the publication listed below. diff --git a/examples/USER/misc/zhou/system.data b/examples/USER/misc/momb/system.data similarity index 100% rename from examples/USER/misc/zhou/system.data rename to examples/USER/misc/momb/system.data diff --git a/examples/USER/misc/zhou/system.in b/examples/USER/misc/momb/system.in similarity index 96% rename from examples/USER/misc/zhou/system.in rename to examples/USER/misc/momb/system.in index a335337f61e1edcde51343d59f3afbc1477a0604..23d4da8b6a18094d76d367ede6ef99432234af2c 100755 --- a/examples/USER/misc/zhou/system.in +++ b/examples/USER/misc/momb/system.in @@ -10,7 +10,7 @@ bond_style harmonic angle_style charmm dihedral_style charmm improper_style harmonic -pair_style hybrid/overlay eam/fs lj/charmm/coul/long 10.0 12.0 zhou 12.0 0.75 20.0 morse 5.5 +pair_style hybrid/overlay eam/fs lj/charmm/coul/long 10.0 12.0 momb 12.0 0.75 20.0 morse 5.5 kspace_style pppm 1e-4 # ----------------- Atom Definition Section ----------------- @@ -28,14 +28,14 @@ pair_coeff 12 16 morse 0.00480 1.30 1.94 # HCA2 pair_coeff 13 16 morse 0.00448 1.06 2.13 # HCP1 pair_coeff 14 16 morse 0.00216 1.26 4.99 # CC32A pair_coeff 15 16 morse 0.00217 2.09 3.43 # OC311 -pair_coeff 1*4 16 zhou 0.0 1.0 1.0 10.2847 2.361 # H -pair_coeff 5*9 16 zhou 0.0 1.0 1.0 36.3619 2.812 # C -pair_coeff 10 16 zhou 0.0 1.0 1.0 30.4846 2.757 # N -pair_coeff 11 16 zhou 0.0 1.0 1.0 22.9973 2.702 # O -pair_coeff 12 16 zhou 0.0 1.0 1.0 10.2847 2.361 # HCA2 -pair_coeff 13 16 zhou 0.0 1.0 1.0 10.2847 2.361 # HCP1 -pair_coeff 14 16 zhou 0.0 1.0 1.0 36.3619 2.812 # CC32A -pair_coeff 15 16 zhou 0.0 1.0 1.0 22.9973 2.702 # OC311 +pair_coeff 1*4 16 momb 0.0 1.0 1.0 10.2847 2.361 # H +pair_coeff 5*9 16 momb 0.0 1.0 1.0 36.3619 2.812 # C +pair_coeff 10 16 momb 0.0 1.0 1.0 30.4846 2.757 # N +pair_coeff 11 16 momb 0.0 1.0 1.0 22.9973 2.702 # O +pair_coeff 12 16 momb 0.0 1.0 1.0 10.2847 2.361 # HCA2 +pair_coeff 13 16 momb 0.0 1.0 1.0 10.2847 2.361 # HCP1 +pair_coeff 14 16 momb 0.0 1.0 1.0 36.3619 2.812 # CC32A +pair_coeff 15 16 momb 0.0 1.0 1.0 22.9973 2.702 # OC311 # arithmetic mixing for CHARMM pair coeffs pair_coeff 1 1 lj/charmm/coul/long 0.001520 2.387609 0.001520 2.387609 #HRA2 HRA2