CGenff生成的精胺小分子模拟报错问题

mjluan

老师您好，请问我在模拟溶液中小分子的时候，能量最小化一步报错，
报错信息如下:
WARNING 1 [file spm.prm, line 8]:
  Overriding U-B parameters.

  old:                                          110 365.682 0 0 110 365.682 0 0
  new: CG321    CG321    NG311     5   112.200000   365.681600   0.00000000         0.00


WARNING 2 [file spm.prm, line 10]:
  Overriding U-B parameters.

  old:                                          109.6 338.904 0 0 109.6 338.904 0 0
  new: CG321    NG311    CG321     5   112.200000   338.904000   0.24217000      4184.00


ERROR 1 [file spm.prm, line 15]:
  Encountered a second block of parameters for dihedral type 9 for the same
  atoms, with either different parameters and/or the first block has
  multiple lines. This is not supported.


ERROR 2 [file spm.prm, line 19]:
  Encountered a second block of parameters for dihedral type 9 for the same
  atoms, with either different parameters and/or the first block has
  multiple lines. This is not supported.


ERROR 3 [file spm.prm, line 24]:
  Encountered a second block of parameters for dihedral type 9 for the same
  atoms, with either different parameters and/or the first block has
  multiple lines. This is not supported.


ERROR 4 [file spm.prm, line 25]:
  Encountered a second block of parameters for dihedral type 9 for the same
  atoms, with either different parameters and/or the first block has
  multiple lines. This is not supported.
我是用CGenff生成的精胺小分子的初始文件，选的是charmm36力场，请问老师，应该如何解决呢，谢谢老师

mjluan

@sobereva 老师可以帮我看一下这个问题吗，非常感谢

Das

我试过，把错误提示里的那几行删掉或注释掉就行了。

wyb

同样的参数被定义了两次，如果是自己构建的参数，建议原子类型不要与top_cgenff里面的重复