Re: [AMBER] Xmin minimisation

From: Scott Brozell <>
Date: Fri, 8 May 2020 20:41:26 -0400


On Fri, May 08, 2020 at 10:48:41PM +0530, Athena N wrote:
> As a beginner I am just learning how to prepare the input scripts for
> AMBER. I would like to know if there are any specific tutorial which has
> the script for xmin minimization in AMBER. Any help would be appreciated.

I do not know of one.
However, in the Amber20.pdf manual on p134 see the minimization input:
     Default XMIN minimization with 3D-RISM
For a non RISM calculation, which would be apt for a beginner,
set irism=0 and remove the rism namelist.
p344 has more detail on minimizations in general.
p437 has more detail on xmin minimizations.

In addition, a good exercise would be to run the "Minimize and ..."
step of this tutorial:
and then rerun it using xmin.


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Received on Fri May 08 2020 - 18:00:02 PDT
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