Re: [AMBER] Addition of polyatomic ions in Leap

From: David A Case <>
Date: Mon, 9 Nov 2020 08:40:09 -0500

On Mon, Nov 09, 2020, MADHUSMITA DEVI wrote:
>I would like to know if the addions/ addions2 command in leap work for
>salts having a polyatomic anion.

Have you tried this? I would suggest adding ions before adding waters,
since a polyatomic ion would displace more than one water molecule.

Alternatives are packmol and AddToBox.


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Received on Mon Nov 09 2020 - 06:00:04 PST
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