参考资料：黏度计算-AuToFF生成LAMMPS的力场拓扑data文件
示例代码：
#-------------------------------------------------------------------------------------------------------------------#
variable temperature equal 298
variable timestep equal 1
variable Tdamp equal ${timestep}*100
variable Pdamp equal ${timestep}*1000
variable drag equal 0.7
variable tequ equal 1000
variable trun equal 1000000
variable srate equal 0.003
variable scaling equal 1e6/1e15
#-------------------------------------------------------------------------------------------------------------------#
units real
boundary p p p
atom_style full
pair_style lj/cut/coul/long 15.0
pair_modify mix arithmetic
special_bonds lj 0.0 0.0 0.5 coul 0.0 0.0 0.8333
kspace_style pppm 1.0e-5
bond_style harmonic
angle_style harmonic
dihedral_style fourier
improper_style cvff
read_data system.data #导入体系拓扑信息文件
include system.in.settings #导入体系力场信息文件
thermo 1000
timestep ${timestep}
#-------------------------------------------------------------------------------------------------------------------#
#minimize 1.0e-4 1.0e-6 100 1000
minimize 0.0 1.0e-8 1000 100000
fix 1 all nve/limit 0.1
fix 2 all langevin ${temperature} ${temperature} ${Tdamp} 123456 zero yes
run 1000
unfix 2
unfix 1
#-------------------------------------------------------------------------------------------------------------------#
fix npt all npt temp ${temperature} ${temperature} ${Tdamp} iso 0 0 ${Pdamp} drag ${drag}
run ${tequ}
unfix npt
write_data data.final
reset_timestep 0
#-------------------------------------------------------------------------------------------------------------------#
change_box all triclinic
kspace_style pppm 1.0e-5
fix deform all deform 1 xy erate ${srate} remap v
fix sllod all nvt/sllod temp ${temperature} ${temperature} ${Tdamp}
compute usual all temp
compute tilt all temp/deform
thermo_style custom step temp c_usual epair etotal press pxy
thermo_modify temp tilt
#--------------------------------------------------------------------------------------------------------#
fix rescale all temp/rescale 1 ${temperature} ${temperature} 1.0 1.0
run 10000
unfix rescale
run 10000
reset_timestep 0
#--------------------------------------------------------------------------------------------------------#
variable visc equal -pxy/(${srate})*${scaling}
fix vave all ave/time 10 100 1000 v_visc ave running start 500000
thermo_style custom step temp press pxy v_visc f_vave
thermo_modify temp tilt
run ${trun}
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