Loading examples/USER/misc/zhou/Ag_O1X5.5_O2X0.55.eam.fs→examples/USER/misc/momb/Ag_O1X5.5_O2X0.55.eam.fs +0 −0 File moved. View file examples/USER/misc/zhou/README→examples/USER/misc/momb/README +3 −3 Original line number Diff line number Diff line 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. Loading examples/USER/misc/zhou/system.data→examples/USER/misc/momb/system.data +0 −0 File moved. View file examples/USER/misc/zhou/system.in→examples/USER/misc/momb/system.in +9 −9 Original line number Diff line number Diff line Loading @@ -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 ----------------- Loading @@ -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 Loading Loading
examples/USER/misc/zhou/Ag_O1X5.5_O2X0.55.eam.fs→examples/USER/misc/momb/Ag_O1X5.5_O2X0.55.eam.fs +0 −0 File moved. View file
examples/USER/misc/zhou/README→examples/USER/misc/momb/README +3 −3 Original line number Diff line number Diff line 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. Loading
examples/USER/misc/zhou/system.in→examples/USER/misc/momb/system.in +9 −9 Original line number Diff line number Diff line Loading @@ -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 ----------------- Loading @@ -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 Loading
