[RMCProfile-users] Unusual BROADENING_CORRECTION :: bug?

[SUMMER, ARON (PGR)]

Hi,

Just reporting what I believe to be a bug with the "BROADENING_CORRECTION ::" function.

I've recently upgraded to RMCProfile v 6.7.8 in the hopes that the BROADENING_CORRECTION could solve some slight peak broadness mismatches I was experiencing. While including this term I noticed some unusual behaviour of the "baseline" of the RMC fit when using values below 0.01. In the G(r) fit the low r region of the baseline had a negative curve to it which abruptly truncates at my minimum atom-atom distances, this curve is present in the initial system and after having been run for a period of time (although hidden under broad peaks, the cut-off is still very visible in the G(r).

I have checked the same system without the BROADENING_CORRECTION keyword (to check if it's something else in 6.7.8) and with a value above 0.01 and this feature is only present when BROADENING_CORRECTION is set to below 0.01 in my experience.

Racked my mind on why a peak broadening function would change an absolute baseline and came up blank, so figured it was probably a bug in the code.

Please let me know if you want me to send across my setup files.

Kind regards,
Aron Summer
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