Hi,
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:
http://ambermd.org/tutorials/basic/tutorial4b/
and then rerun it using xmin.
scott
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Received on Fri May 08 2020 - 18:00:02 PDT
