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Version 5.1.3

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@JayTheDog JayTheDog released this 24 Sep 12:13
· 17 commits to main since this release
b884043

CID performance release. Collision distance for collisions now depend on the ion velocity, decreasing simulation times. Furthermore, the mean-free-path MD is reduced dependent on the size of ion and number of collision. Manual settings of distance in number of steps (dist <integer>) and simulation MD steps (simmd <integer>) made possible. (issue #19 ) Default settings changed, increasing number of igc and fgc collisions for the general activation run-type (fullauto).

General:

  • ORCA 5.0 useable -> use orca5 instead of orca in qcxms.in (issue #23 )
  • ORCA gridsizes manually changeable (default = 2) (issue #18 )
  • moved energy terms at the end of MD to verbose

CID:

  • collision distance: ion velocity dependent -- (20 x no. atoms) steps until collision
  • MFP sampling -> no. of collisions and size of ion -- (1/2 x no. atoms x no. collisions x 100) steps
  • reduced ESI sampling time
  • increased default collision cell length from 12.5 cm to 25 cm (lchamb 0.25)
  • stopping condition of E(COM) changed from 0.4 eV to 0.75 eV