lammps计算聚合物例子_LAMMPS中的系综（NPT/NVT）命令

官方手册的翻译及补充，关于系综命令可见：

fix NVT/NPT/NPH​lammps.sandia.gov

补充部分在段落结尾以“添注”形式补充。

语法：

fix ID group-ID style_name keyword value ...

• ID 是fix名，group-ID是fix所作用的群组名。这两个是所有fix命令都需要的。
• style_name可以选择NVT、NPT或者NPH
• 关键词keyword和对应的数值value可以添加

keyword = temp or iso or aniso or tri or x or y or z or xy or yz or xz or couple or tchain or pchain or mtk or tloop or ploop or nreset or drag or dilate or scalexy or scaleyz or scalexz or flip or fixedpoint or update
  temp values = Tstart Tstop Tdamp
    Tstart,Tstop = external temperature at start/end of run
    Tdamp = temperature damping parameter (time units)
  iso or aniso or tri values = Pstart Pstop Pdamp
    Pstart,Pstop = scalar external pressure at start/end of run (pressure units)
    Pdamp = pressure damping parameter (time units)
  x or y or z or xy or yz or xz values = Pstart Pstop Pdamp
    Pstart,Pstop = external stress tensor component at start/end of run (pressure units)
    Pdamp = stress damping parameter (time units)
  couple = none or xyz or xy or yz or xz
  tchain value = N
    N = length of thermostat chain (1 = single thermostat)
  pchain values = N
    N length of thermostat chain on barostat (0 = no thermostat)
  mtk value = yes or no = add in MTK adjustment term or not
  tloop value = M
    M = number of sub-cycles to perform on thermostat
  ploop value = M
    M = number of sub-cycles to perform on barostat thermostat
  nreset value = reset reference cell every this many timesteps
  drag value = Df
    Df = drag factor added to barostat/thermostat (0.0 = no drag)
  dilate value = dilate-group-ID
    dilate-group-ID = only dilate atoms in this group due to barostat volume changes
  scalexy value = yes or no = scale xy with ly
  sc