gmx MMPBSA ana error

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Maciej Wiśniewski

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Apr 2, 2023, 12:43:57 PM4/2/23
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Hi, I've got a following problem, when I want to analyze obtained data using gmx_MMPBSA_ana command, the error occures:
336735806_543704467873762_6188236180644608496_n.png

Does anyone know how to solve this problem?

marioe911116

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Apr 2, 2023, 6:52:04 PM4/2/23
to gmx_MMPBSA
gmx_MMPBSA_ana doesn't use *.dat files as input, instead it uses *.info files... typing the following command should work:

gmx_MMPBSA_ana -f _GMXMMPBSA_info

In fact, typing only gmx_MMPBSA_ana in the folder where all the files are, should be enough to open and analyze the results

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