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Alchemical calculations for charged ligands

Open ballaneypranav opened this issue 8 months ago • 1 comments

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

ballaneypranav avatar Jun 10 '24 20:06 ballaneypranav