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大家好!我在用amber14进行分解自由能计算时出现如下错误:
File "/home/dell/myname/amber14/bin/MMPBSA.py", line 113, in <module>
app.write_final_outputs()
File"/home/dell/myname/amber14/lib/python2.7/site-packages/MMPBSA_mods/main.py", line 643, in write_final_outputs
self.normal_system, self.mutant_system, self.mut_str, self.pre)
File"/home/dell/myname/amber14/lib/python2.7/site-packages/MMPBSA_mods/output_file.py", line 672, in write_decomp_binding_output
gb_bind.parse_all()
File "/home/dell/myname/amber14/lib/python2.7/site-packages/MMPBSA_mods/amber_outputs.py", line 2112, in _parse_all_csv
self._parse_all_begin()
File "/home/dell/myname/amber14/lib/python2.7/site-packages/MMPBSA_mods/amber_outputs.py", line 1956, in _parse_all_begin
raise DecompError('Mismatch in number of decomp terms!')
DecompError: Mismatch in number of decomp terms!
Exiting. All files have been retained.
我的输入文件mmpbsa.in内容是:
Per-residue GB and PB dexomposition
&general
startframe=1, endframe=50, verbose=1,
/
&gb
igb=5, saltcon=0.100,
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&pb
istrng=0.100,
/
&decomp
idecomp=1, dec_verbose=1,
print_res="266; 267"
/
想问前辈们该问题如何解决?谢谢! |
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