用gmx_MMPBSA计算遇到IndexError: list index out of range Exiting

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我模拟蛋白质和配体小分子的相互间作用，想计算结合自由能，按照流程准备了ndx,top,tpr,xtc，但是执行时出现了下面的问题。
(gmxmmpbsa) wangzhe@DESKTOP-KF3GRNO:~/zpq$ mpirun -np 6 gmx_MMPBSA -i mmpbsa.in -cs md.tpr -ci newcomplex.ndx -cg 0 1 -ct mdcenter.xtc -cp topol.top -o FINAL_RESULTS_MMPBSA.dat -eo FINAL_RESULTS_MMPBSA.csv
[INFO   ] Starting gmx_MMPBSA 1.6.4
[INFO   ] Command-line
  mpirun -np 6 gmx_MMPBSA -i mmpbsa.in -cs md.tpr -ci newcomplex.ndx -cg 0 1 -ct mdcenter.xtc -cp topol.top -o FINAL_RESULTS_MMPBSA.dat -eo FINAL_RESULTS_MMPBSA.csv

[INFO   ] Checking mmpbsa.in input file...
[INFO   ] Checking mmpbsa.in input file...Done.

[INFO   ] Checking external programs...
[INFO   ] cpptraj found! Using /home/wangzhe/miniconda3/envs/gmxmmpbsa/bin/cpptraj
[INFO   ] tleap found! Using /home/wangzhe/miniconda3/envs/gmxmmpbsa/bin/tleap
[INFO   ] parmchk2 found! Using /home/wangzhe/miniconda3/envs/gmxmmpbsa/bin/parmchk2
[INFO   ] sander found! Using /home/wangzhe/miniconda3/envs/gmxmmpbsa/bin/sander
[INFO   ] Using GROMACS version > 5.x.x!
[INFO   ] gmx found! Using /home/wangzhe/miniconda3/envs/gmxmmpbsa/bin.AVX2_256/gmx
[INFO   ] Checking external programs...Done.

[INFO   ] Building AMBER topologies from GROMACS files...
[INFO   ] Get PDB files from GROMACS structures files...
[INFO   ] Making gmx_MMPBSA index for complex...
[INFO   ] Normal Complex: Saving group Protein_MOL (0_1) in _GMXMMPBSA_COM_index.ndx file as _GMXMMPBSA_COM.pdb
[INFO   ] No receptor structure file was defined. Using ST approach...
[INFO   ] Using receptor structure from complex to generate AMBER topology
[INFO   ] Normal Receptor: Saving group Protein (0) in _GMXMMPBSA_COM_index.ndx file as _GMXMMPBSA_REC.pdb
[INFO   ] No ligand structure file was defined. Using ST approach...
[INFO   ] Using ligand structure from complex to generate AMBER topology
[INFO   ] Normal Ligand: Saving group MOL (1) in _GMXMMPBSA_COM_index.ndx file as _GMXMMPBSA_LIG.pdb
[INFO   ] Checking the structures consistency...
[WARNING] No reference structure was found and the complex structure not contain any chain ID. Assigning chains ID automatically...
  File "/home/wangzhe/miniconda3/envs/gmxmmpbsa/bin/gmx_MMPBSA", line 7, in <module>
    sys.exit(gmxmmpbsa())
             ^^^^^^^^^^^
  File "/home/wangzhe/miniconda3/envs/gmxmmpbsa/lib/python3.12/site-packages/GMXMMPBSA/app.py", line 98, in gmxmmpbsa
    app.make_prmtops()
  File "/home/wangzhe/miniconda3/envs/gmxmmpbsa/lib/python3.12/site-packages/GMXMMPBSA/main.py", line 681, in make_prmtops
    self.FILES.mutant_receptor_prmtop, self.FILES.mutant_ligand_prmtop) = maketop.buildTopology()
                                                                          ^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/wangzhe/miniconda3/envs/gmxmmpbsa/lib/python3.12/site-packages/GMXMMPBSA/make_top.py", line 123, in buildTopology
    self.gmx2pdb()
  File "/home/wangzhe/miniconda3/envs/gmxmmpbsa/lib/python3.12/site-packages/GMXMMPBSA/make_top.py", line 525, in gmx2pdb
    self.check_structures(self.complex_str, self.receptor_str, self.ligand_str)
  File "/home/wangzhe/miniconda3/envs/gmxmmpbsa/lib/python3.12/site-packages/GMXMMPBSA/make_top.py", line 1437, in check_structures
    self._assign_chains_IDs(com_str, rec_str, lig_str)
  File "/home/wangzhe/miniconda3/envs/gmxmmpbsa/lib/python3.12/site-packages/GMXMMPBSA/make_top.py", line 1493, in _assign_chains_IDs
    if self.resl[c + 1].is_receptor():
       ~~~~~~~~~^^^^^^^
IndexError: list index out of range
Error occurred on rank 0.
Exiting. All files have been retained.
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
  Proc: [[49005,1],0]
  Errorcode: 1

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
prterun has exited due to process rank 0 with PID 0 on node DESKTOP-KF3GRNO calling
"abort". This may have caused other processes in the application to be
terminated by signals sent by prterun (as reported here).

查找了很多相关的帖子，我将ndx文件删至仅剩蛋白质和配体的组别依旧还会出现该问题，期待有经验或知道原因的大佬回复如何解决。