Version 5.1.3
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 oforca
inqcxms.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