50 lines
1.0 KiB
Plaintext
50 lines
1.0 KiB
Plaintext
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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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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.spce # 8x8x16 SPCE molecules in a 30x30x100 box
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bond_coeff 1 517.630258 1.0
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angle_coeff 1 37.950526 109.47
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pair_coeff 1 1 0.1553 3.166 # O O
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pair_coeff 1 2 0.0 1.0 # O H
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pair_coeff 2 2 0.0 1.0 # H H
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# don't use fix shake with compute fep/ta
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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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compute TA all fep/ta ${TK} xy 1.0005
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velocity all create ${TK} 12345
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thermo_style custom step temp press etotal pe c_TA[*]
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thermo 5000
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fix NVT all nvt temp ${TK} ${TK} 100
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run 300000
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reset_timestep 0
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variable gamma_v equal 100*(pzz-0.5*(pxx+pyy))/2/100 # surface tension via the mechanical route
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fix FEP all ave/time 100 1000 100000 c_TA[*] v_gamma_v ave running file spce.fep.ta
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run 2000000
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