Error in decomposition analysis with MMPBSA

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javad zamani

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Jul 9, 2023, 6:27:03 AM7/9/23

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I'am using gmx_MMPBSA for binding energy calculations. I encounter a problem. I think it is not possible to do decomposition analysis with the PBSA method. Always it return to an error. While it is possible with the GBSA method. The log file is attached.

Why does this happen?

gmx_MMPBSA.log

Mario Sergio Valdes

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Jul 9, 2023, 1:30:23 PM7/9/23

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Please, check the documentation. idecomp has four options (1 to 4). As the error says, idecomp = 0 is not allowed.

Mario Sergio Valdes

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Jul 9, 2023, 2:10:48 PM7/9/23

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I remember that v1.6.0 has this problem with the PB decomp. Please, upgrade gmx_MMPBSA to the latest version

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