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标题: CGenff生成的精胺小分子模拟报错问题 [打印本页]

作者
Author: mjluan 时间: 2019-12-7 10:13
标题: CGenff生成的精胺小分子模拟报错问题
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

作者
Author: mjluan 时间: 2019-12-8 19:04
@sobereva 老师可以帮我看一下这个问题吗，非常感谢

作者
Author: Das 时间: 2020-9-4 18:15
我试过，把错误提示里的那几行删掉或注释掉就行了。

作者
Author: wyb 时间: 2020-9-5 08:21
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

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