From: David A Case <>
Date: Thu, 20 May 2021 09:25:08 -0400

On Mon, Apr 26, 2021, Dusanka Golo wrote:
>Can you send some advice of how one can perform and prepare files for EVB
>in AMBER?

As you may tell from the lack of replies, I doubt that anyone on this list
uses EVB in Amber much (or at all) any more.

>I have a small unit of MOF structure (Metall-Organic Framework), from it I
>took only one unit and that is TCPP-Co and I want to evaluate binding of
>TCPP-Co with CO2.

One would first need to create force fields for TCPP-Co and CO2. Your
general approach is correct, but Amber's strengths are in the bio area, so
you are moving from the "well-studied" to the "possible to do" area.

AmberTools21 now includes an interface to the reaxFF-PureMD framework to
look at reactive simulations. I've not used this myself, but it might help.

Sorry for the slow reply.

...good luck...dac

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Received on Thu May 20 2021 - 06:30:03 PDT
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