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Free energy of solvation for charged ligand #1292

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moradza opened this issue Oct 31, 2022 · 0 comments
Open

Free energy of solvation for charged ligand #1292

moradza opened this issue Oct 31, 2022 · 0 comments

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@moradza
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moradza commented Oct 31, 2022

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.
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@moradza