Discussions

• 1 You must be logged in to vote

  ❓

  Keeping unit cell constant during gfnff geometry

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

  

  

  0
• 1 You must be logged in to vote

  ❓

  Calculating binding (free) energy

  icamps asked May 16, 2023 in Q&A · Unanswered

  

  

  3
• 1 You must be logged in to vote

  💬

  MD: How to keep a methanol solute centered in a 40-water cluster?

  johnwkeller54 started May 13, 2024 in General

  

  

  4
• 1 You must be logged in to vote

  ❓

  CPCM-X and hess?

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

  

  

  0
• 1 You must be logged in to vote

  ❓

  What is the pressure for thermochemistry results?

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

  

  

  0
• 1 You must be logged in to vote

  💬

  Toml input support similar to crest v3

  nhadler started Apr 26, 2024 in General

  

  

  0
• 1 You must be logged in to vote

  💡

  UV-Visible spectrum with xTB

  may01dz started Apr 25, 2024 in Ideas

  

  

  0
• 1 You must be logged in to vote

  ❓

  Polarizability

  sbembenek18 asked Feb 27, 2024 in Q&A · Unanswered

  

  

  1
• 1 You must be logged in to vote

  ❓

  Is it possible to calculate vibrational frequencies for only one molecule in a cluster?

  lxsep asked Apr 8, 2024 in Q&A · Unanswered

  

  

  0
• 1 You must be logged in to vote

  💬

  GP3-xTB code complexity

  tobigithub started Mar 22, 2024 in General

  

  

  0
• 1 You must be logged in to vote

  ❓

  xtb compialtion failure ...

  husakm asked Mar 20, 2024 in Q&A · Unanswered

  

  

  0
• 1 You must be logged in to vote

  ❓

  xtb crashes on Windows immediately

  husakm asked Mar 20, 2024 in Q&A · Unanswered

  

  

  0
• 1 You must be logged in to vote

  ❓

  Specifying bonds

  NanoscaleSimulations asked Mar 12, 2024 in Q&A · Unanswered

  

  

  0
• 1 You must be logged in to vote

  💬

  Periodic boundary conditions in xtb

  Ameneh3526 started Mar 11, 2024 in General · Closed

  

  

  

  

  5
• 1 You must be logged in to vote

  ❓

  xtb killed with larger molecules

  Erikna00 asked Apr 28, 2023 in Q&A · Unanswered

  

  

  

  

  2
• 1 You must be logged in to vote

  💬

  Some questions about scan set up

  matthewfaro13 started Mar 1, 2024 in General

  

  

  0
• 1 You must be logged in to vote

  ❓

  MTD simulations of a protein using GFN-FF

  moabe84 asked Jan 24, 2024 in Q&A · Unanswered

  

  

  3
• 1 You must be logged in to vote

  💬

  CDS energy in CPCM-X

  choutkaj started Feb 15, 2024 in General

  

  

  0
• 1 You must be logged in to vote

  ❓

  Unable to perform DIPRO calculation

  Quark195 asked Jan 7, 2024 in Q&A · Unanswered

  

  

  1
• 1 You must be logged in to vote

  ❓

  *** Error in `xtb': corrupted double-linked list: 0x0000000007f86730 ***

  luissimon asked Jan 15, 2024 in Q&A · Closed · Unanswered

  

  

  1
• 1 You must be logged in to vote

  💬

  How to use GFN1(Si)-xTB?

  lizhiq16 started Dec 20, 2023 in General · Closed

  

  

  1
• 1 You must be logged in to vote

  💡

  How to get the energy of the subsystem after completing the xtb calculation?

  Wodnerstruck started Jan 3, 2024 in Ideas

  

  

  0
• 1 You must be logged in to vote

  ❓

  what are the velocity units in the md trajectory file

  ajerschow asked Dec 3, 2023 in Q&A · Unanswered

  

  

  0
• 1 You must be logged in to vote

  💬

  Internal dielectric constant in ALPB and GBSA

  choutkaj started Nov 23, 2023 in General

  

  

  0
• 1 You must be logged in to vote

  💬

  Orthogonality of the eigen states in xTB

  yuxi-TJU started Nov 23, 2023 in General

  

  

  0