Discussions

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  Which xtbpath output is final result?

  NanoscaleSimulations asked Dec 14, 2022 in Q&A · Answered

  

  

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  Capability of implicit solvation method in xtb

  enhancement New feature or request method: ALPB Related to the GBSA and ALPB implicit solvation model

  mjhong0708 started Dec 14, 2022 in General

  

  

  

  

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  question

  Elham-april started Aug 30, 2022 in General

  

  

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  QCG output bug?

  alan-arnold asked Nov 22, 2022 in Q&A · Answered

  

  

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  Is it possible to run MD with other Hamiltonians?

  icamps asked Nov 18, 2022 in Q&A · Answered

  

  

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  Are fragments used anyway?

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

  

  

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  otool_xtb script still needed for ORCA 5.0.3?

  SchroedingersChinchilla asked Oct 17, 2022 in Q&A · Unanswered

  

  

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  xTB gpu_build problems

  larsakth asked Aug 10, 2021 in Q&A · Unanswered

  

  

  

  

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  Failure to compile

  SchroedingersChinchilla asked Oct 13, 2022 in Q&A · Unanswered

  

  

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  Did this molecular dynamics job finish well?

  icamps asked Oct 11, 2022 in Q&A · Unanswered

  

  

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  Fixing atom positions in PBC calculation

  icamps started Sep 10, 2022 in General

  

  

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  request

  Elham-april asked Sep 3, 2022 in Q&A · Unanswered

  

  

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  xty-python and alpb

  darthmodel started Aug 30, 2022 in General

  

  

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  xtb-python and rdkit question

  darthmodel started Aug 30, 2022 in General

  

  

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  Charge schemes

  icamps asked Aug 10, 2022 in Q&A · Answered

  

  

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  IPEA calculation: GFN1-xTB vs GFN2-xTB

  icamps asked Aug 10, 2022 in Q&A · Closed · Answered

  

  

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  How good are gfn2-xtb or gfnff charges?

  jadlover asked Jul 6, 2022 in Q&A · Unanswered

  

  

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  Cations pairing during Molecular Dynamics

  Stagias asked Jun 20, 2022 in Q&A · Unanswered

  

  

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  xTB and C Interface

  conradhuebler started Jun 1, 2022 in General

  

  

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  Raman Intensity?

  attlbende asked May 26, 2022 in Q&A · Unanswered

  

  

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  Question about reference state of ALPB solvation calculation

  simonmb asked Apr 14, 2022 in Q&A · Unanswered

  

  

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  Strange Error When Compiling xTB 6.4.1 with Intel oneAPI

  LePingKYXK asked Apr 6, 2022 in Q&A · Unanswered

  

  

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  Using charges file as charge information in GFN-FF

  epunzal2 asked Mar 20, 2022 in Q&A · Unanswered

  

  

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  MD issue and questions

  lpizza asked Mar 7, 2022 in Q&A · Unanswered

  

  

  

  

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  Linear bond angle in internal coordinates

  simonaxelrod asked Jan 30, 2022 in Q&A · Unanswered

  

  

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