Discussions

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  How to plot Electrostatic Potential?

  icamps asked Dec 9, 2021 in Q&A · Unanswered

  

  

  

  

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  is this a bug

  ThibaultTOTH asked Jun 4, 2025 in Q&A · Unanswered

  

  

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  💬

  Parallelization efficiency of the GFN2-XTB in DFTB+ package

  DavidVrska started Jun 4, 2025 in General

  

  

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  Electrostatic Embedding Results

  AbrunSwansonNereim asked May 29, 2025 in Q&A · Unanswered

  

  

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  Problems with installation

  magnus-de-tiberis asked Sep 16, 2024 in Q&A · Unanswered

  

  

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  Are fragments used anyway?

  icamps asked Nov 2, 2022 in Q&A · Answered

  

  

  

  

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  Is the energy output in xtb.trj file in MTD bias energy or unbias energy?

  jnutyj asked Apr 4, 2025 in Q&A · Unanswered

  

  

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  is there a nose-hoover chain thermostat temperature in Molecular dynamics simulation?

  davidpjm asked Apr 3, 2025 in Q&A · Unanswered

  

  

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  Increasing performance in molecular dynamics calculation

  icamps asked Jan 11, 2025 in Q&A · Answered

  

  

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  CPCM-X and hess?

  metma99 asked May 15, 2024 in Q&A · Unanswered

  

  

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  Study Polyoxovanadates with XTB

  crispom asked Dec 17, 2024 in Q&A · Unanswered

  

  

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  How to dock a nanotube with small molecule?

  icamps asked Jun 3, 2024 in Q&A · Unanswered

  

  

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  Keeping unit cell constant during gfnff geometry

  MasKlein-1 asked May 23, 2024 in Q&A · Unanswered

  

  

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  🙌

  xtb and related binaries available for macOS using brew

  marcelmbn started Dec 14, 2024 in Show and tell

  

  

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  Bond constrains in geometry optimization

  icamps asked Aug 29, 2024 in Q&A · Answered

  

  

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  Multiplicity: Spin vs UHF Keywords

  sbembenek18 asked May 29, 2024 in Q&A · Answered

  

  

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  How to constrains some atoms in a MD run?

  icamps asked Oct 2, 2024 in Q&A · Unanswered

  

  

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  💡

  GFN-FF with periodic boundary conditions

  manuelperezesc started Mar 19, 2023 in Ideas

  

  

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  Toml input support similar to crest v3

  nhadler started Apr 26, 2024 in General

  

  

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  Fukui function based on Hirshfeld population analysis

  AlexMacor started Oct 31, 2024 in General

  

  

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  Meta-dynamics Reaction Path doesn't work

  Teo-98 asked Oct 17, 2024 in Q&A · Unanswered

  

  

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  Spin Polarized Calculations not printing correct outputs for charge +1 and 1 unpaired electron.

  AHalabiD asked Sep 26, 2024 in Q&A · Unanswered

  

  

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  Metadynamics - what is "kpush" exactly?

  johnwkeller54 started Sep 9, 2024 in General

  

  

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  Atomization energy with XTB2

  jadlover asked May 13, 2022 in Q&A · Answered

  

  

  

  

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  MD Energy printout

  daniel01-cpu started Jul 23, 2024 in General

  

  

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