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@JayTheDog JayTheDog released this 25 Jul 14:47
· 6 commits to main since this release
v.5.2.0
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Learn about vigilant mode.

Major release for the QCxMS package.
New features are introduced. The structure of TMP files is changed; older setups are not supported. The newest PlotMS version >= 6.1.0 has to be used.

General:

  • file formats available. the formats of the mctc library can be read (e.g. .xyz files). No conversion to coord files needed. To read any other file than coord use
qcxms -i <structure_file>.xyz
  • updated information after finished runs
  • legacy support (QCEIMS 4.7 style) with pseudo-random distr. of IEE (use keyword legacy in qcxms.in)
  • fixed bug in which the structure was averaged over the last 50 steps of MDs instead the 50 steps after fragmentation
  • added pbeh-3c as Turbomole input
  • changed the command line option from -prod to --prod for only sampling the production runs

CID

  • enabled computation of negative and multiple charged structures; in the qcxms.in file, use
charge <integer>
  • the MFP calculations are reduced to being 100x the number of atoms in the molecule
  • lchamb default value reduced from 0.25 to 0.2 to reduce the number of collisions
  • fixed Temprun not writing the correct fragments
  • increased minimum simulation distance to 17A
  • use ecom to compute the collisions in the center-of-mass frame
  • MFP simulation time manually set with tmax

EI

  • DEA no longer its own mode; for negative EI, use in qcxms.in the keyword charge -1
  • For setting IEE range manually, the scan function is no longer needed. Using upper and lower automatically detects the correct settings
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