[AMBER] tleap ion naming issues

From: Gonzalo R. Vazquez-Jimenez via AMBER <amber.ambermd.org>
Date: Mon, 13 Feb 2023 19:41:08 +0000

Hi everyone,

I am trying to add Fe3+ ions to my system in leap, however, I have tried using Fe3+ and FE3 as the names for the ion when I use the addions command. I know that FE2 works when I want to add Fe2+ to my system. I am sourcing the ff14SB force field and tip3p water model libraries, which should include this ion. Any help would be appreciated.

Gonzalo Vazquez
St. John's University
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Received on Mon Feb 13 2023 - 12:00:03 PST
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