Discussions

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  Recommended computer specifications for QCxMS simulation

  YuanChihChen asked Dec 28, 2023 in Q&A · Unanswered

  

  

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  Questions about the impact energy for EI mode

  ghost asked Sep 13, 2023 in Q&A · Answered

  

  

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  How to get fragment charge or partial charge

  YasinEl asked Jul 24, 2023 in Q&A · Answered

  

  

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  Scaling of parameters to larger molecules

  YasinEl asked Jul 29, 2023 in Q&A · Unanswered

  

  

  

  

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  Dynamics of Dications

  PARobertson started Jun 14, 2023 in General

  

  

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  installation issues

  PARobertson asked Jun 13, 2023 in Q&A · Answered

  

  

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  Predetermination of relevant parameters for QCxMS (x = EI or CID) simulations

  ghost started Jun 16, 2023 in General

  

  

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  Crashed simulations of EI-MS of LSD

  ghost asked May 31, 2023 in Q&A · Answered

  

  

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  Existence of peaks to the right of the molecular ion (M+) peak

  4psireal2 asked Apr 26, 2023 in Q&A · Answered

  

  

  

  

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  Settings for EI and CID methods

  4psireal2 asked Apr 12, 2023 in Q&A · Answered

  

  

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  positive ionization mode vs negative ionization mode

  tobigithub started Sep 28, 2021 in General · Closed

  

  

  

  

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  Are MD parameters from xtb passed on to QCxMS?

  tobigithub asked Feb 6, 2022 in Q&A · Closed · Answered

  

  

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  Google Colab notebook to run QCxMS in the cloud with Python notebook

  tobigithub started Oct 14, 2021 in General

  

  

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  Allow usage of electric fields #42

  tobigithub started Oct 12, 2021 in General

  

  

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  Running QCxMS on EPYC node with 128 cores

  tobigithub started Oct 17, 2021 in Show and tell

  

  

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  QCxMS under Windows 10 and 11 with Windows subsystem for Linux (WSL)

  tobigithub started Sep 13, 2021 in General

  

  

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  Ways to shorten the computational time for the initial MD step and other ideas

  tobigithub started Sep 7, 2021 in Ideas

  

  

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  Is it possible to capture all the collision and fragmentation processes as XYZ files?

  tobigithub started Aug 31, 2021 in Ideas

  

  

  

  

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  Welcome to QCxMS Discussions!

  JayTheDog announced Aug 30, 2021 in Announcements

  

  

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