43 lines
1.5 KiB
Plaintext
43 lines
1.5 KiB
Plaintext
#########################################
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#General settings
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#########################################
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units real
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atom_style full
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boundary p p p
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dielectric 1
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#########################################
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#Force field and system specification
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#########################################
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special_bonds lj 0.000000 0.000000 1.000000 coul 1.000000 1.000000 1.000000
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pair_style mm3/switch3/coulgauss/long 12.0000 4.0000
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pair_modify table 16 # Accuracy of the table used for real space electrostatics
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pair_modify mix arithmetic
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pair_modify tail no
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bond_style mm3
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angle_style hybrid cross mm3
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dihedral_style fourier
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improper_style distharm
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box tilt large
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read_data lammps.data # Data file location
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kspace_style pppm 0.0000001 # Ewald accuracy
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neighbor 2.0 multi
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neigh_modify every 2 delay 4 check yes
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#########################################
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#Output settings
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#########################################
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thermo 10 # Provide output every n steps
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thermo_style custom step time etotal ke temp pe emol evdwl ecoul elong etail vol press
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thermo_modify line multi format float %20.12f
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#########################################
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#Sampling options
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#########################################
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timestep 0.5 # in femtosecond
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velocity all create 0.0 5 # initial temperature in Kelvin and random seed
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fix 1 all npt temp 300.0 300.0 100.0 tri 1.0 1.0 1000.0 tchain 3 mtk yes nreset 1000
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fix_modify 1 energy yes # Add thermo/barostat contributions to energy
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run 100
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