标题: 增加窗口用rerun重新得到dhdl.xvg文件，算能量时报错 [打印本页] 作者Author: 王家小姐 时间: 2021-8-2 09:44 标题: 增加窗口用rerun重新得到dhdl.xvg文件，算能量时报错 各位大神，我用rerun重新得到的dhld.xvg后，用alchemical_analysis.py计算结合能，老是提示我“File "/home/test2/K80-test/AFEG/Bina/solvent/dHdl_files/alchemical-analysis-master/alchemical_analysis/alchemical_analysis.py", line 1296, in <module> main()
File "/home/test2/K80-test/AFEG/Bina/solvent/dHdl_files/alchemical-analysis-master/alchemical_analysis/alchemical_analysis.py", line 1225, in main
nsnapshots, lv, dhdlt, u_klt = parser_gromacs.readDataGromacs(P)
File "/home/test2/K80-test/AFEG/Bina/solvent/dHdl_files/alchemical-analysis-master/alchemical_analysis/parser_gromacs.py", line 324, in readDataGromacs
nsnapshots[nf,nf] += unixlike.wcPy(f.filename) - f.skip_lines - 1*bLenConsistency
IndexError: index 17 is out of bounds for axis 1 with size 17”