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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu May 20 2021 - 06:30:03 PDT
