标题: 求助gmx_MMPBSA膜蛋白计算pb报错 [打印本页] 作者Author: ymk1212 时间: 2024-1-30 10:09 标题: 求助gmx_MMPBSA膜蛋白计算pb报错 我使用Charmm-gui加膜网站加膜，gmx分子动力学之后进行gmx_MMPBSA，但是出现以下错误，特请教大神。
File "/share/home/yangmk/anaconda3/envs/gmxMMPBSA/bin/gmx_MMPBSA", line 8, in <module>
sys.exit(gmxmmpbsa())
File "/share/home/yangmk/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/app.py", line 98, in gmxmmpbsa
app.make_prmtops()
File "/share/home/yangmk/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/main.py", line 682, in make_prmtops
self.FILES.mutant_receptor_prmtop, self.FILES.mutant_ligand_prmtop) = maketop.buildTopology()
File "/share/home/yangmk/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/make_top.py", line 125, in buildTopology
tops = self.gmxtop2prmtop()
File "/share/home/yangmk/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/make_top.py", line 574, in gmxtop2prmtop
com_amb_prm = parmed.amber.AmberParm.from_structure(com_top)
File "/share/home/yangmk/.local/lib/python3.9/site-packages/parmed/amber/_amberparm.py", line 288, in from_structure
raise TypeError('Cannot instantiate an AmberParm from unknown functional')
TypeError: Cannot instantiate an AmberParm from unknown functional
Exiting. All files have been retained