tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

rename zhou to momb in examples

Browse Source
This commit is contained in:
Tonnam Balankura
2017-03-23 10:18:15 -04:00
parent 6d395ec511
commit 1075be7eca
4 changed files with 12 additions and 12 deletions
Download Patch File Download Diff File Expand all files Collapse all files

0
examples/USER/misc/zhou/Ag_O1X5.5_O2X0.55.eam.fs → examples/USER/misc/momb/Ag_O1X5.5_O2X0.55.eam.fs
View File

6
examples/USER/misc/zhou/README → examples/USER/misc/momb/README
View File

@ -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.

0
examples/USER/misc/zhou/system.data → examples/USER/misc/momb/system.data
View File

18
examples/USER/misc/zhou/system.in → examples/USER/misc/momb/system.in
View File

@ -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