Alchemical calculations for charged ligands

[ballaneypranav]

Dear Dr Fu,
Does BFEE support alchemical calculations of ligands with a nonzero net charge? I read that having a charge perturbation can lead to artifacts which require correction terms. Does BFEE2 consider those by default?

If not, could you please point me to an alternative that would allow me to do such calculations?

Best regards,
Pranav

[fhh2626]

BFEE2 does not explicitly consider the correction term, but it should be cancelled due to the adopted thermodynamical cycle. So, charged ligands should be supported in principle

Good luck,
Haohao