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fitted with tapper function by setting the cutoff equal to 16.0 Angstrom.

Using different cutoff or tapper function should be careful.

NOTE: Two parameter files (BNCH.ILP and BNCH-old.ILP) are presented, BNCH-old.ILP

contains the paramters published in "(Leven)"_#Leven and "(Maaravi)"_#Maaravi, which

is only suitable for long-range interaction. The paramters in BNCH.ILP provides

a good description both for short- and long-range interaction. This is useful for

simulations in the high pressure (small interlayer distances) regime. The comparison of

two sets of paramters can be found in "(Ouyang)"_#Ouyang.

This potential must be used in combination with hybrid/overlay.

Other interactions can be set to zero using pair_style {none}.

:link(Kolmogorov)

[(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005)

:link(Ouyang)

[(Ouyang)] W. Ouyang, D. Mandelli, O. Hod, M. Urbakh, In preparation.

# Initialization

units           metal

boundary        p p p

atom_style      full

processors      * * 1     # domain decomposition over x and y

# System and atom definition

# we use 2 atom types so that inter- and intra-layer

# interactions can be specified separately

# read lammps data file

read_data       Bi_gr_AB_stack_2L_noH_300K.data

mass            1 12.0107   # carbon mass (g/mole) | membrane

mass            2 12.0107   # carbon mass (g/mole) | adsorbate

# Separate atom groups

group membrane  type 1

group adsorbate type 2

######################## Potential defition ########################

pair_style  hybrid/overlay  rebo  ILP/graphene/hBN 16.0

####################################################################

pair_coeff  * * rebo               CH.airebo      NULL C  # chemical

pair_coeff  * * ILP/graphene/hBN   BNCH-old.ILP   C    C  # long range

####################################################################

# Neighbor update settings

neighbor        2.0 bin

neigh_modify    every 1

neigh_modify    delay 0

neigh_modify    check yes

# calculate the COM

variable        adsxcom equal xcm(adsorbate,x)

variable        adsycom equal xcm(adsorbate,y)

variable        adszcom equal xcm(adsorbate,z)

variable        adsvxcom equal vcm(adsorbate,x)

variable        adsvycom equal vcm(adsorbate,y)

variable        adsvzcom equal vcm(adsorbate,z)

#### Simulation settings ####

timestep  0.001

#velocity  adsorbate create 300.0 12345

fix       subf membrane setforce 0.0 0.0 0.0

fix       thermostat all nve

compute   0 all pair rebo

compute   1 all pair ILP/graphene/hBN

variable  REBO     equal c_0

variable  ILP      equal c_1

############################

# Output

thermo          100

thermo_style    custom step cpu etotal pe ke v_REBO v_ILP temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom

thermo_modify   line one format float %.16f

thermo_modify   flush yes norm no lost warn

dump            1 all custom 1000 traj.lammpstrj id mol type xu yu zu

dump_modify     1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes

###### Run molecular dynamics ######

run 10000