# QM/MM - Gromacs+CP2K ERROR

**URL:** <https://ask.bioexcel.eu/t/qm-mm-gromacs-cp2k-error/4658>\
**Category:** QM/MM for Biomolecular Simulation\
**Created:** [November 9, 2023, 10:38am UTC](https://ask.bioexcel.eu/t/qm-mm-gromacs-cp2k-error/4658 "2023-11-09T10:38:54Z")\
**Posts on this page:** 2\
**Page:** 1

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**Author:** ![isilayozturk](https://dub1.discourse-cdn.com/flex013/user_avatar/ask.bioexcel.eu/isilayozturk/32/451_2.png) [@isilayozturk](https://ask.bioexcel.eu/u/isilayozturk)\
**Post date:** [November 9, 2023, 10:38am UTC](https://ask.bioexcel.eu/t/qm-mm-gromacs-cp2k-error/4658/1 "2023-11-09T10:38:54Z")

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Hello all,

I am trying to apply QM/MM with Gromacs+CP2K interface but I have an error… I have Gallium and basic, N,O,H,C atoms. CP2K part is giving error. during energy minimization part. Probably gromacs part has a problem as well… I am sharing with you my input and outputs. I didn’t understand anything from error… Thank u in advance… (P.S. First I used to amber22 for creating forcefield parameters for the gallium with metal center parameter builder (MCPB.py). I converted amber parameters with acpype.py for Gromacs))

Please someone make my day… ıf I can understand it error, I can continue…

I uploaded my files to google driver ıf you give some feedback. I will be so glad.

[https://drive.google.com/drive/folders/1hVCWpUa0Cy8aJDCPhFj3tknh7TuzzG16?usp=drive\_link](https://drive.google.com/drive/folders/1hVCWpUa0Cy8aJDCPhFj3tknh7TuzzG16?usp=drive_link)

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<div class="post-metadata">

**Author:** ![isilayozturk](https://dub1.discourse-cdn.com/flex013/user_avatar/ask.bioexcel.eu/isilayozturk/32/451_2.png) [@isilayozturk](https://ask.bioexcel.eu/u/isilayozturk)\
**Post date:** [November 23, 2023, 3:48pm UTC](https://ask.bioexcel.eu/t/qm-mm-gromacs-cp2k-error/4658/2 "2023-11-23T15:48:01Z")

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Ias the some one any ide how can I mange this error ““The LU factorization in dgetrf failed””“”???