Re: [AMBER] Generating an asymmetric box for Steered MD

From: David A Case <>
Date: Thu, 16 Apr 2020 07:54:56 -0400

On Wed, Apr 15, 2020, Souvik Dey wrote:
>So, I wanted to define an asymmetric box such that I can have one of the
>axes to be greater in dimension than the other two. Now, can this be done
>in Amber? Whenever I have used solvateBox it always generates a somewhat
>symmetric box. I tried to follow the crystal simulation where asymmetric
>boxes can be but I was not so sure if that would be the correct way to do
>and I could not follow it properly as well.

I would use AddToBox, but packmol is another good choice. We'd have to
know more about what the problems was with AddToBox to be of more help.


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Received on Thu Apr 16 2020 - 05:00:01 PDT
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