标题: gmx_MMPBSA.py报错求解ValueError: could not convert string to float [打印本页] 作者Author: 2535882172 时间: 2022-11-8 12:06 标题: gmx_MMPBSA.py报错求解ValueError: could not convert string to float 我在使用gmx_MMPBSA.py计算结合能和能量分解时，到了最后一步报错ValueError: could not convert string to float: '*************'
，请教这种问题应该怎么解决
[INFO ] Parsing results to output files...
File "/data01/home/scy0641/.conda/envs/gmxMMPBSA/bin/gmx_MMPBSA", line 8, in <module>
sys.exit(gmxmmpbsa())
File "/data01/home/scy0641/.conda/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/app.py", line 112, in gmxmmpbsa
app.parse_output_files()
File "/data01/home/scy0641/.conda/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/main.py", line 1038, in parse_output_files
self.calc_types.normal[key]['complex'].parse_from_file(self.pre + basename % 'complex',
File "/data01/home/scy0641/.conda/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/amber_outputs.py", line 108, in parse_from_file
AmberOutput._read(self)
File "/data01/home/scy0641/.conda/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/amber_outputs.py", line 197, in _read
self._get_energies(output_file)
File "/data01/home/scy0641/.conda/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/amber_outputs.py", line 549, in _get_energies
self['BOND'][self.frame_idx] = float(words[2])
ValueError: could not convert string to float: '*************'
Error occurred on rank 0.
Exiting. All files have been retained.
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
我的mmpbsa.in文件
Sample input file for decomposition analysis
Make sure to include at least one residue from both the receptor
and ligand in the print_res mask of the &decomp section. http://archive.ambermd.org/201308/0075.html. This is automally
guaranteed when using "within" keyword.
