Re: [AMBER] Fixing few box dimensions in semiisotropic/anisotropic pressure scaling

From: David A Case <>
Date: Tue, 16 Apr 2019 09:12:08 -0400

On Mon, Apr 15, 2019, Kyeong-jun Jeong wrote:
>Does Amber18 support giving a hard constraint on some axes of box
>dimensions while performing semiisotropic / anisotropic pressure scaled
>NPT simulations?

We are testing this idea internally (in order to look at solid-liquid
interfaces, as you suggest). But as far as I know (others chime in here!)
it cannot be done with the released version of Amber18. There may be
patch sometime in the next few months. You might want to contact Yeyue
Xiong <> for more information.


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Received on Tue Apr 16 2019 - 06:30:02 PDT
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