Re: [AMBER] upper limit of water with solvateBox

From: David A Case <>
Date: Wed, 21 Mar 2018 10:35:21 -0400

On Wed, Mar 21, 2018, Ikuo KURISAKI wrote:

> I tried to add > 100000 molecules to protein system, which give ca 300000
> atoms
> By executing "solvateBox UNIT TIP3P 54".
> However, water molecules were not properly arranged in solvation box,

You may want to use AddToBox, which will work for very large numbers of
atoms. (Of course, we should try to fix tleap if there is a problem,
but AddToBox might get you going.


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Received on Wed Mar 21 2018 - 08:00:04 PDT
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