Dear professor David,
Recently, I find when I use the instruction: regrowprobability, the output result will warn that "Reinsertion used on the charged ions", but I have checked the molecular file, and there is no wrong about them. Stranger is that, the total charges of adsorbates will change with the cycle.
[Init] Current cycle: 0 out of 80000
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Net charge: -4.22752e-14 (F: -4.22752e-14, A: 0, C: 0)
WARNING: REINSERTION MOVE USED ON CHARGED IONS (IF POSSIBLE, CHANGE TO RANDOM TRANSLATION MOVE TO AVOID NUMERICAL PROBLEMS)
[Init] Current cycle: 20000 out of 80000
========================================================================================================
Net charge: 1.446 (F: -4.22752e-14, A: 1.446, C: 0)
Could you please give me some advice, thank you very much!
Best regard
Monica Gao
The reason for the warning is that using CBMC with regrow is not advisable when the molecule has a net charge. The energies could become why to small/large leading to under/overflow.
It is better than for cations to use 'random translation'.
If the net-charge changes it can be because the adsorbate has a (small) net charge. With inserting adsorbates it will then grow in magnitude.