August 2025 Archives by thread

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Starting: Fri Aug 1 23:43:31 UTC 2025
Ending: Sat Aug 16 14:30:22 UTC 2025
Messages: 33

• [CP2K-user] [CP2K:21719] Alchemical change: how to set up atom mapping for complete molecule deletion (e.g., methane solvation free energy)   ice ZQing
• [CP2K-user] [CP2K:21720] Re: Coordinate number   Daniel Marke
  • [CP2K-user] [CP2K:21725] Re: Coordinate number   bmk
• [CP2K-user] [CP2K:21721] Alchemical change: how to set up atom mapping for complete molecule deletion (e.g., methane solvation free energy)   ice ZQing
• [CP2K-user] [CP2K:21722] Compatibility of Amber ff19SB topology in CP2K   Giacomo Salvadori
• [CP2K-user] [CP2K:21723] STM simulation   Rubee Soni
  • [CP2K-user] [CP2K:21729] Re: STM simulation   Marcella Iannuzzi
• [CP2K-user] [CP2K:21726] RESP charges in a small cell - Fitting procedure wrong?   Andreas Döll
• [CP2K-user] [CP2K:21726] Guidance for New User Transitioning from VASP to CP2K   'Zhiyuan Yin' via cp2k
  • [CP2K-user] [CP2K:21728] Re: Guidance for New User Transitioning from VASP to CP2K   Marcella Iannuzzi
• [CP2K-user] [CP2K:21733] Run large-scale CP2K simulations   Eunice Oliveira
• [CP2K-user] [CP2K:21730] Published article by cp2k calculations   Muhammad Rafiq
• [CP2K-user] [CP2K:21731] *** WARNING in fm/cp_fm_elpa.F:522 :: Setting real_kernel for ELPA failed ***   jona... at hotmail.com
• [CP2K-user] [CP2K:21731] Fwd: Need help regarding cp2k   Kaustubh Pathak
• [CP2K-user] [CP2K:21732] MD dftd4 in version 2025.1   Somayeh Ahmadkhani
  • [CP2K-user] [CP2K:21735] Re: MD dftd4 in version 2025.1   Frederick Stein
    • [CP2K-user] [CP2K:21735] MD dftd4 in version 2025.1   Somayeh Ahmadkhani
      • [CP2K-user] [CP2K:21737] MD dftd4 in version 2025.1   Frederick Stein
  • [CP2K-user] [CP2K:21735] Re: MD dftd4 in version 2025.1   Frederick Stein
  • [CP2K-user] [CP2K:21739] MD dftd4 in version 2025.1   Que Zhu
    • [CP2K-user] [CP2K:21747] MD dftd4 in version 2025.1   Johann Pototschnig
• [CP2K-user] [CP2K:21738] scf convergence error with large systems   yaoca... at gmail.com
  • [CP2K-user] [CP2K:21738] scf convergence error with large systems   Que Zhu
    • [CP2K-user] [CP2K:21741] scf convergence error with large systems   Konstantin Tokarev
• [CP2K-user] [CP2K:21741] tring to compress cp2k output data using dpdata but error occured   Aditya
• [CP2K-user] [CP2K:21742] Issue related to SCF convergence   Kaustubh Pathak
  • [CP2K-user] [CP2K:21743] Re: Issue related to SCF convergence   Kaustubh Pathak
    • [CP2K-user] [CP2K:21744] Re: Issue related to SCF convergence   Aditya Shukla
    • [CP2K-user] [CP2K:21744] Re: Issue related to SCF convergence   Aditya Shukla
      • [CP2K-user] [CP2K:21746] Re: Issue related to SCF convergence   Johann Pototschnig
• [CP2K-user] [CP2K:21747] CNEO−DFT   siyara chandrawansha
  • [CP2K-user] [CP2K:21748] CNEO−DFT   Thomas Kühne
  • [CP2K-user] [CP2K:21750] Re: CNEO−DFT   Konstantin Tokarev

Last message date: Sat Aug 16 14:30:22 UTC 2025
Archived on: Sat Aug 16 14:30:43 UTC 2025

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