77 lines
1.8 KiB
Plaintext
77 lines
1.8 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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# remove hybrid if not necessary
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pair_style lj/cut/coul/long 12.0 12.0
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pair_modify tail no
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kspace_style pppm 1.0e-5
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read_data data.lmp
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pair_coeff 1 1 0.000000 1.000000 # Hwh Hwh
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pair_coeff 1 2 0.000000 1.000000 # Hwh Owh
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pair_coeff 1 3 0.000000 1.000000 # Hwh Hw
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pair_coeff 1 4 0.000000 1.000000 # Hwh Ow
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pair_coeff 2 2 0.155425 3.165500 # Owh Owh
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pair_coeff 2 3 0.000000 1.000000 # Owh Hw
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pair_coeff 2 4 0.155425 3.165500 # Owh Ow
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pair_coeff 3 3 0.000000 1.000000 # Hw Hw
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pair_coeff 3 4 0.000000 1.000000 # Hw Ow
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pair_coeff 4 4 0.155425 3.165500 # Ow Ow
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# minimize 1.0e-4 1.0e-6 100 1000
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# reset_timestep 0
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fix SHAKE all shake 0.0001 20 0 b 1
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neighbor 2.0 bin
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# neigh_modify delay 0 every 1 check yes
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timestep 1.0
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variable TK equal 300.0
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variable PBAR equal 1.0
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velocity all create ${TK} 12345
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fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000
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thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density
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thermo 5000
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run 100000
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reset_timestep 0
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variable lambda equal ramp(1.0,0.0)
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variable qH equal 0.4238*v_lambda
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variable qO equal -0.8476*v_lambda
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fix ADAPT all adapt/fep 100000 &
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atom charge 1 v_qH &
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atom charge 2 v_qO &
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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_qO v_qH
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variable dlambda equal -0.05
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variable dqH equal 0.4238*v_dlambda
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variable dqO equal -0.8476*v_dlambda
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compute FEP all fep ${TK} &
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atom charge 1 v_dqH &
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atom charge 2 v_dqO &
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volume yes
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fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep10-q.fep
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run 2000000
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