encountered by following error

[debanjansen48]

My Question is...

gmx_mmpbsa -O -i MMGBSA.in -cs ../md_100.tpr -ct ../md_100.xtc -ci ../index.ndx -cg 3 4 -cp ../topol.top -o FINAL_RESULTS_MMPBSA.dat -eo FINAL_RESULTS_MMPBSA.csv WARNING: No ICDs were found. Either, - Install a conda package providing a OpenCL implementation (pocl, oclgrind, intel-compute-runtime, beignet) or - Make your system-wide implementation visible by installing ocl-icd-system conda package. [INFO ] Starting gmx_MMPBSA v1.6.1 [INFO ] Command-line gmx_MMPBSA -O -i MMGBSA.in -cs ../md_100.tpr -ct ../md_100.xtc -ci ../index.ndx -cg 3 4 -cp ../topol.top -o FINAL_RESULTS_MMPBSA.dat -eo FINAL_RESULTS_MMPBSA.csv tets [INFO ] Checking MMGBSA.in input file... [INFO ] Checking MMGBSA.in input file...Done. [INFO ] Checking external programs... [INFO ] cpptraj found! Using /home/debanjan/miniconda3/envs/gmxMMPBSA/bin/cpptraj [INFO ] tleap found! Using /home/debanjan/miniconda3/envs/gmxMMPBSA/bin/tleap [INFO ] parmchk2 found! Using /home/debanjan/miniconda3/envs/gmxMMPBSA/bin/parmchk2 [INFO ] sander found! Using /home/debanjan/miniconda3/envs/gmxMMPBSA/bin/sander [INFO ] Using GROMACS version > 5.x.x! [INFO ] gmx found! Using /home/debanjan/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 C-alpha_Backbone (3_4) 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 C-alpha (3) 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 Backbone (4) in _GMXMMPBSA_COM_index.ndx file as _GMXMMPBSA_LIG.pdb File "/home/debanjan/miniconda3/envs/gmxMMPBSA/bin/gmx_MMPBSA", line 8, in sys.exit(gmxmmpbsa()) File "/home/debanjan/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/app.py", line 98, in gmxmmpbsa app.make_prmtops() File "/home/debanjan/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/main.py", line 687, in make_prmtops self.FILES.mutant_receptor_prmtop, self.FILES.mutant_ligand_prmtop) = maketop.buildTopology() File "/home/debanjan/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/make_top.py", line 123, in buildTopology self.gmx2pdb() File "/home/debanjan/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/make_top.py", line 492, in gmx2pdb self.resi, self.resl, self.orderl = res2map(self.indexes, self.complex_str) File "/home/debanjan/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/utils.py", line 601, in res2map for e in value['num']: TypeError: string indices must be integers Exiting. All files have been retained.

[reshugupt1]

same error i got if you got a solution, kindly also help me

[Valdes-Tresanco-MS]

Please, use the issue template and attach all required info to identify what's going on

[debanjansen48]

sorry for late reply. Thanks for kind consideration

On Thu, Aug 10, 2023 at 11:12 PM Mario Sergio Valdés Tresanco < @.***> wrote:

Closed #398 https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/issues/398 as completed.

— Reply to this email directly, view it on GitHub https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/issues/398#event-10062194044, or unsubscribe https://github.com/notifications/unsubscribe-auth/AOJ7Q4XEZX75K7HXL6VVSHDXUUMRJANCNFSM6AAAAAA22X6DB4 . You are receiving this because you authored the thread.Message ID: @.*** com>

[z15544534]

i got same error please tell me how to solve it