孟依然 发表于 2017-3-23 16:24:53

amber14在进行分解自由能计算时出现问题

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,
/
&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！

孟依然 发表于 2017-3-27 15:12:15

已解决。
页: [1]
查看完整版本: amber14在进行分解自由能计算时出现问题