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各位老师大家好,我在使用packmol构建Ag2MoO4与Bi2WO6的混合体系时,packmol报错,pdb文件的残基号读取不为整数,于是参考Python:PDB文件中原子和残基重新编号-阿里云开发者社区后重新得到pdb文件,再次使用packmol时,又报错无法读取原子信息,想请教各位老师,如何解决该问题。
报错内容与packmol输入文件如下,pdb文件见附件:
报错:
Reading input file... (Control-C aborts)
ERROR: Could not read any atom from file: Ag2.pdb
ERROR: Could not read any atom from file: Bi2.pdb
Seed for random number generator: 1234567
Output file: mixture.pdb
Reading coordinate file: Ag2.pdb
At line 215 of file getinp.f90 (unit = 10, file = 'Ag2.pdb')
Fortran runtime error: End of file
packmol输入文件:
tolerance 2.0
filetype pdb
output mixture.pdb
structure Ag2.pdb
number 1
inside cube 0. 0. 0. 20.
end structure
structure Bi2.pdb
number 1
inside cube 0. 0. 0. 20.
end structure
Ag2.pdb
(27 KB, 下载次数 Times of downloads: 3)
Bi2.pdb
(17.14 KB, 下载次数 Times of downloads: 1)
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