[AMBER] adding ions to half the water box

From: Daniel Konstantinovsky <daniel.konstantinovsky.yale.edu>
Date: Tue, 25 Jan 2022 11:54:53 -0500

Hi Amber,

I want to simulate the vacuum-water interface. While invoking solvatebox in
tleap, I need to make it so that neutralizing ions are added only to the
bottom half of the box because I will be removing the top half of the
water. Is that possible in tleap? If not, what do you recommend I do, short
of manually moving the ions into the water after the fact?

Thank you!
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Received on Tue Jan 25 2022 - 09:00:02 PST
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