96 lines
2.5 KiB
Plaintext
96 lines
2.5 KiB
Plaintext
#LAMMPS input file
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#to simulate bulk E3B3 water model
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#####################################################################
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variable samp_rate equal 10
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variable thermo_rate equal 10
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variable Wlat equal 3.10744 #for water density 0.997g/mL
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variable L equal 3 #(L*2)^3 = Nmolec, L=3 -> N=216
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variable equil equal 100
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variable run equal 100
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variable ts equal 2.0
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variable Tdamp equal 100*${ts}
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variable Pdamp equal 1000*${ts}
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variable myT equal 298.0
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variable myP equal 1.0
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units real
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atom_style full
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dimension 3
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boundary p p p
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#############################################################################
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#setup box
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read_data e3b_box.data
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#############################################################################
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#set up potential
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pair_style hybrid/overlay e3b 1 lj/cut/tip4p/long 1 2 1 1 0.1546 8.5
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pair_modify table 0 table/disp 0 shift yes
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bond_style harmonic
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angle_style harmonic
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kspace_style pppm/tip4p 1.0e-6
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pair_coeff * * lj/cut/tip4p/long 0.0 0.0
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pair_coeff 1 1 lj/cut/tip4p/long 0.1852 3.1589
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pair_coeff * * e3b preset 2015
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#potential coeffs aren't too important since will be rigid anyways
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bond_coeff 1 554.13 0.9572
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angle_coeff 1 45.769 104.52
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#############################################################################
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#setup for run
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thermo ${thermo_rate}
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thermo_style custom step vol temp epair pe etotal press density
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timestep ${ts}
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run_style verlet
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neighbor 2.0 bin
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neigh_modify every 1 delay 3 check yes
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#############################################################################
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#dump positions only in first batch run
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#dump 7 all custom ${samp_rate} dump.lammpstrj id x y z
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#dump_modify 7 sort id
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#############################################################################
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#initialize velocity and rigid constraint
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fix rigid all shake 1.0e-8 100 0 b 1 a 1 t 1 2
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velocity all create ${myT} 15856 dist gaussian rot yes mom yes
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#scale velocity
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run 0
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velocity all scale ${myT}
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compute e3b all pair e3b
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fix e3b all ave/time 1 1 ${thermo_rate} c_e3b c_e3b[*] &
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file e3b.txt title2 "step pe_e3b pe_e2 pe_ea pe_eb pe_ec"
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#############################################################################
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#equilibrate bulk water at NVT
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fix 1 all nvt temp ${myT} ${myT} ${Tdamp}
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run ${equil}
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#############################################################################
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#run at NVT
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#dump 1 all custom ${samp_rate} dump.lammpstrj id x y z type
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#dump_modify 1 sort id
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run ${run}
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# write_restart lammps.restart
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