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lily49

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专业: 生物大分子结构与功能

[求助] amber mmpbsa 长度与能量不匹配问题

用mmpbsa.py计算自由能
当算到pb的ligand的时候报错
File "/opt/apps/amber16/bin/MMPBSA.py", line 108, in <module> app.parse_output_files() File "/opt/apps/amber16/lib/python2.7/site-packages/MMPBSA_mods/main.py", line 944, in parse_output_files self.INPUT['verbose'], self.using_chamber) File "/opt/apps/amber16/lib/python2.7/site-packages/MMPBSA_mods/amber_outputs.py", line 1007, in __init__ self.delta2() File "/opt/apps/amber16/lib/python2.7/site-packages/MMPBSA_mods/amber_outputs.py", line 1234, in delta2 self.com.fill_composite_terms() File "/opt/apps/amber16/lib/python2.7/site-packages/MMPBSA_mods/amber_outputs.py", line 372, in fill_composite_terms self.data[component] = self.data[key] + self.data[component] File "/opt/apps/amber16/lib/python2.7/site-packages/MMPBSA_mods/amber_outputs.py", line 61, in __add__ raise LengthError('length mismatch in energy vectors')LengthError: length mismatch in energy vectors
这个是哪里出了问题该如何解决呢？
谢谢帮助指导！！

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