packmol填充分子，三明治界面模型，gromacs跑动力学崩溃

lzj-ustb

对表面活性剂和水溶液的三明治模型进行分子动力学模拟
用Packmol 进行装填分子，z方向一共三层，使表面活性剂分子头基朝水
上中两层或者中下两层合在一起都能正常跑动力学
合在一起就崩溃
调整了水和表活的个数，还有表活和水层的距离，都没有效果
请问怎么解决，谢谢！

这是gromacs报错信息
There are inconsistent shifts over periodic boundaries in a molecule type consisting of 3 atoms.      
The longest distance involved in such interactions is 5.411 nm which is above half the box length.
Either you have excessively large distances between atoms in bonded interactions or your system is exploding.


There is no domain decomposition for 36 ranks that is compatible with the given box and a minimum cell size of 15.9594 nm
Change the number of ranks or mdrun option -rdd or -dds
Look in the log file for details on the domain decomposition


这是packmol 的输入文件
structure bs-12.pdb
  number 1
  atoms 38
  inside box 0. 0. 32. 67. 67. 35
end atoms
  atoms 48
  inside box 0. 0. 17. 67. 67. 18
end atoms
end structure

structure water.pdb
  number 7000
  inside box 0. 0. 35. 69. 69. 105
end structure

structure Na.pdb
  number 120
  inside box 0. 0. 35. 69. 69. 105
end structure

structure Cl.pdb
  number 120
  inside box 0. 0. 35. 69. 69. 105
end structure

structure bs-12.pdb
  number 1
  atoms 38
  inside box 0. 0. 105. 67. 67. 108
end atoms
  atoms 48
  inside box 0. 0. 122. 67. 67. 123
end atoms
end structure

Ying~

请问解决了吗？也遇见类似问题了

牧生

大大大概率是某个分子的拓扑参数不合理