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Published 20 hours ago • verified publisher icon choderalab

Free energy of solvation for charged ligand

Open moradza opened this issue 1 year ago • 0 comments

Hi,

I am computing free energy of solvation for charged ligand in implicit water. I am curious to know how charged neutrality is enforced in vacuum. I am getting FES of -53 KCal which seems to me a large value.

moradza avatar Oct 31 '22 23:10 moradza