关于Green-Kubo方法模拟水的粘度
求问有没有大神用lammps做过水的模拟?
我现在改编了一下manual里面计算液氩粘度的那个算例,来模拟水的粘度,300k下得到的结果是0.2mPa.s,查得的标准值是0.8mPa.s,请路过的大神帮忙看一下是哪里出了问题,多谢!
in文件贴在下面,data文件和log文件在附件中。
# LAMMPS input script for viscosity of purewater
units real
variable T equal 300
variable V equal vol
variable dt equal 0.4
variable p equal 400 # correlation length
variable s equal 5 # sample interval
variable d equal $p*$s # dump interval
# convert from LAMMPS real units to SI
variable kB equal 1.3806504e-23 # [J/K/ Boltzmann
variable atm2Pa equal 101325.0
variable A2m equal 1.0e-10
variable fs2s equal 1.0e-15
variable convert equal ${atm2Pa}*${atm2Pa}*${fs2s}*${A2m}*${A2m}*${A2m}
# setup problem
dimension 3
boundary p p p
atom_style full
bond_style harmonic
angle_st