46 lines
1.5 KiB
Plaintext
46 lines
1.5 KiB
Plaintext
# Initialization
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units metal
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boundary p p p
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atom_style atomic
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processors * * 1 # domain decomposition over x and y
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# System and atom definition
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# we use 2 atom types so that inter- and intra-layer
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# interactions can be specified separately
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read_data data.graphene-adsorbant # read lammps data file
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mass 1 12.0107 # carbon mass (g/mole) | membrane
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mass 2 12.0107 # carbon mass (g/mole) | adsorbate
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# Neighbor update settings
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neighbor 2.0 bin
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neigh_modify every 1
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neigh_modify delay 0
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neigh_modify check yes
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# Separate atom groups
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group membrane type 1
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group adsorbant type 2
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######################## Potential defition ########################
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pair_style hybrid/overlay kolmogorov/crespi/z 14.0
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####################################################################
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pair_coeff * * none
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pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C # long-range
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####################################################################
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#### Simulation settings ####
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timestep 0.0001
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fix thermostat adsorbant nve
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fix rigid_membrane membrane setforce 0 0 0
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compute COM1 membrane com
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compute COM2 adsorbant com
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############################
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# Output
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#dump 1 all xyz 100 trajec.xyz
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#dump_modify 1 format line "%s %12.6f %12.6f %12.6f" element "C" "C"
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thermo 100
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thermo_style custom step time etotal pe temp c_COM1[3] c_COM2[3] # spcpu
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thermo_modify line one format float %14.8f
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###### Run molecular dynamics ######
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run 10000
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