86 lines
2.2 KiB
Plaintext
86 lines
2.2 KiB
Plaintext
# created by fftool
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print "Methane in TIP4P water"
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units real
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boundary p p p
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atom_style full
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bond_style harmonic
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angle_style harmonic
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special_bonds lj/coul 0.0 0.0 0.5
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read_data data.lmp
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pair_style hybrid &
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lj/cut/coul/long 10.0 10.0 &
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lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
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pair_modify tail no
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kspace_style pppm/tip4p 1.0e-4
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pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C4H C4H
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pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C4H H
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pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H H
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pair_coeff 3 3 lj/cut/tip4p/long/soft 0.1628 3.1644 1.0 # Ow Ow
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pair_coeff 3 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Ow Hw
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pair_coeff 4 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Hw Hw
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pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 0.0 # C4H Ow
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pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # C4H Hw
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pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 0.0 # H Ow
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pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # H Hw
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variable TK equal 300.0
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variable PBAR equal 1.0
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fix SHAKE all shake 0.0001 20 0 b 2 a 2
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neighbor 2.0 bin
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timestep 1.0
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velocity all create ${TK} 12345
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thermo_style custom step etotal ke pe evdwl ecoul elong temp press density
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thermo 5000
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fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000
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set type 1*2 charge 0.0
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run 100000
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reset_timestep 0
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variable lambda equal ramp(0.0,1.0)
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variable q1 equal -0.24*v_lambda
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variable q2 equal 0.06*v_lambda
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fix ADAPT all adapt/fep 100000 &
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pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda &
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atom charge 1 v_q1 &
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atom charge 2 v_q2 &
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after yes
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thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_q1 v_q2
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variable dlambda equal 0.05
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variable dq1 equal -0.24*v_dlambda
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variable dq2 equal 0.06*v_dlambda
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compute FEP all fep ${TK} &
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pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda &
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atom charge 1 v_dq1 &
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atom charge 2 v_dq2 &
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volume yes
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fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep01.fep
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dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu
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dump_modify TRAJ element C H O H
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run 2000000
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# write_restart restart.*.lmp
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write_data data.*.lmp
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