Getting Residue Decomposition Results ONLY for the 1st Frame

[Sutanu Mukhopadhyay]

Hi,
I am trying to evaluate the protein-protein binding free energy with residue decomposition analysis using the following code:

mpirun -np 32 gmx_MMPBSA -O -i mmpbsa.in -cs md_01.tpr -ct md_1000frames_fit.xtc -ci index.ndx -cg 22 23 -cp topol.top -o FINAL_RESULTS_MMPBSA.dat -eo FINAL_RESULTS_MMPBSA.csv -do FINAL_DECOMP_MMPBSA.dat -deo FINAL_DECOMP_MMPBSA.csv -nogui

But in the FINAL_DECOMP_MMPBSA.csv file, I got the decomposition results only for the first frame, others are showing as zero.

Please let me know how to get rid of such issues.

Thanks and Regards,
Sutanu

[marioe911116]

can you attach the result files?

[Sutanu Mukhopadhyay]

Sure. PFA.

[Mario Ernesto]

could you please chare the files you are using? I haven't seen this error before...

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[Sutanu Mukhopadhyay]

Please find the zip file attached herewith.

Command: 
mpirun -np 32 gmx_MMPBSA -O -i mmpbsa.in -cs md_01.tpr -ct md_5frames_fit.xtc -ci index.ndx -cg 22 23 -cp topol.top -o FINAL_RESULTS_MMPBSA.dat -eo FINAL_RESULTS_MMPBSA.csv -do FINAL_DECOMP_MMPBSA.dat -deo FINAL_DECOMP_MMPBSA.csv -nogui

[marioe911116]

Please, install the new gmx_MMPBSA version 1.6.1 and try again with a few frames to be sure that it works before running a bigger system:

pip install gmx-MMPBSA

[Sutanu Mukhopadhyay]

Yes, it's working properly now! Thanks for the information.

Regards,
Sutanu

[marioe911116]

great!