Re: [AMBER] Qm minimization,

From: David Case <>
Date: Fri, 24 May 2019 11:42:33 +0000

On Fri, May 24, 2019, Sina wrote:

>I want to perform accurate Quantum energy
>minimization, and I have 2  question regarding it:1) How could I perform
>the pure Quantum minimization in amber with controlling the convergence
>of energy SCF?2)

I will assume you are asking about the sqm program. See Section 9.3 of
the Amber 2019 Reference Manual for parameters. "scfconv" is probably
what you are looking for.

>How could I freeze some atoms during this minimization 
>so I make sure that they would be fixed.Is the "restraintmask" is the
>best way?

There is no way to do this directly from sqm. However, you can access
sqm via sander, and use the ibelly and bellymask options in sander.

...good luck...dac

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Received on Fri May 24 2019 - 05:00:02 PDT
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