95 lines
2.9 KiB
Plaintext
95 lines
2.9 KiB
Plaintext
# created by fftool
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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.1.lmp
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# read_restart restart.*.lmp
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# reset_timestep 0
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pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
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pair_modify tail yes
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kspace_style pppm 1.0e-4
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pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # CF-C CF-C
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pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # CF-C HD-
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pair_coeff 1 3 lj/cut/coul/long 0.0591 3.2133 # CF-C F-D
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pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8708 # CF-C Hw
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pair_coeff 1 5 lj/cut/coul/long 0.1013 3.3286 # CF-C Ow
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pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # HD- HD-
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pair_coeff 2 3 lj/cut/coul/long 0.0399 2.7157 # HD- F-D
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pair_coeff 2 4 lj/cut/coul/long/soft 0.0000 1.5811 0.0 # HD- Hw
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pair_coeff 2 5 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow
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pair_coeff 3 3 lj/cut/coul/long 0.0530 2.9500 # F-D F-D
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pair_coeff 3 4 lj/cut/coul/long/soft 0.0000 1.7176 1.0 # F-D Hw
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pair_coeff 3 5 lj/cut/coul/long/soft 0.0908 3.0559 1.0 # F-D Ow
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pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
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pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow
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pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
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variable TK equal 300.0
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variable PBAR equal 1.0
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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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fix SHAKE all shake 0.0001 20 0 b 3 a 4
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fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500
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thermo_style custom step etotal ke pe evdwl ecoul elong temp press density
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thermo 1000
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run 200000
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reset_timestep 0
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variable lambda equal ramp(1.0,0.0)
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variable minusl equal 1.0-v_lambda
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variable qC equal 0.48*v_lambda-0.24*(1.0-v_lambda)
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variable qH equal 0.06*(1.0-v_lambda)
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variable qF equal -0.12*v_lambda
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fix ADAPT all adapt/fep 100000 &
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pair lj/cut/coul/long/soft lambda 2 4*5 v_minusl &
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pair lj/cut/coul/long/soft lambda 3 4*5 v_lambda &
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atom charge 1 v_qC &
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atom charge 2 v_qH &
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atom charge 3 v_qF &
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after yes
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thermo_style custom step etotal ke pe evdwl ecoul elong temp press density &
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v_lambda v_qC v_qH v_qF
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variable dlambda equal -0.05
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variable minusdl equal 0.05
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variable dqC equal (0.48+0.24)*v_dlambda
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variable dqH equal -0.06*v_dlambda
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variable dqF equal -0.12*v_dlambda
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compute FEP all fep ${TK} &
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pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl &
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pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda &
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atom charge 1 v_dqC &
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atom charge 2 v_dqH &
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atom charge 3 v_dqF &
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volume yes
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fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep10.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 F H O
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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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