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[Bug-gmx_MMPBSA]: gmx_MMPBSA does not support water/ions molecules in any structure #501

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Howpow88 opened this issue May 19, 2024 · 1 comment

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@Howpow88
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Bug summary

i havn't used this in a while and i have the following error: gmx_MMPBSA does not support water/ions molecules in any structure, but we found 127 molecules in the complex.
any idea how to fix this? last time i ran i don't remember removing all the waters

Terminal output

here is the commdand i put in the terminal:

gmx_MMPBSA -O -i mmpbsa.in -cs md_0_1.tpr -ct md_0_2.xtc -ci indexfile.ndx -cg 15 16 -cp topol.top -o FINAL_RESULTS_MMPBSA.dat -eo FINAL_RESULTS_MMPBSA.csv

gmx_MMPBSA.log

gmx_MMPBSA.log

Operating system

linux

gmx_MMPBSA Version

gmx_MMPBSA

Python version

3.9

Installation

conda AmberTools + conda

@marioernestovaldes marioernestovaldes changed the title [Bug-gmx_MMPBSA]: [Bug-gmx_MMPBSA]: gmx_MMPBSA does not support water/ions molecules in any structure May 21, 2024
@marioernestovaldes
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Usually happens when there is some name similar to those of ions in the force fields. could you please share the files you are using?

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