标题: 求助mmpbsa.py计算报错 [打印本页] 作者Author: 等等 时间: 2022-12-6 10:56 标题: 求助mmpbsa.py计算报错 各位老师们好，我用amber的mmpbsa.py计算结合自由能，但似乎mmpbsa导入模块就出错了，但是我之前安装amber20时测试没有问题，而且md运行也没有问题。
报错信息如下：
MMPBSA.py -O -i mmpbsa.in -o FINAL_RESULTA_MMPBSA.dat -sp solvated.prmtop -cp com.prmtop -rp pro.prmtop -lp lig.prmtop -y md.mdcrd > mmpbsa.log
File "/opt/amber20/bin/MMPBSA.py", line 99, in <module>
app.file_setup()
File "/opt/amber20/lib/python3.8/site-packages/MMPBSA_mods/main.py", line 167, in file_setup
self.mut_str, mutant_residue = make_mutant_trajectories(INPUT, FILES,
File "/opt/amber20/lib/python3.8/site-packages/MMPBSA_mods/make_trajs.py", line 298, in make_mutant_trajectories
from alamdcrd import MutantMdcrd, GlyMutantMdcrd
ModuleNotFoundError: No module named 'alamdcrd'
Fatal Error!
All files have been retained for your error investigation:
You should begin by examining the output files of the first failed calculation.
Consult the "Temporary Files" subsection of the MMPBSA.py chapter in the
manual for file naming conventions.
有没有哪位老师能够帮我解答一下，十分感谢！