之前在lammps网站上看到一个模拟聚合物拉伸的例子,但是运行之后发现应力值有问题,试着修改了很多参数还是没有找到原因,请各位指点:
in文件
# Initialization
units real
boundary p p p
atom_style molecular
read_data data-lammps.txt
# Dreiding potential information
neighbor 0.4 bin
neigh_modify every 10 one 10000
bond_style harmonic
bond_coeff 1 350 1.53
angle_style harmonic
angle_coeff 1 60 109.5
dihedral_style multi/harmonic
dihedral_coeff 1 1.73 -4.49 0.776 6.99 0.0
pair_style lj/cut 10.5
pair_coeff 1 1 0.112 4.01 10.5
# Equilibration Stage 4 (NPT dynamics at 100 K)
fix 1 all npt temp 100 100 50 iso 0 0 1000 drag 2
fix 2 all momentum 1 linear 1 1 1
thermo_style