[AMBER] ATP parameters for simulation compatible with Amber19SB force field?

From: Gustavo Seabra via AMBER <amber.ambermd.org>
Date: Mon, 6 Mar 2023 12:35:05 -0500

Hi everyone,

I'm planning on running a simulation of a protein in the presence of ATP
cofactor. As it is the most recent, I'm planning on using Amber ff19SB for
the protein and OPC for water.

As for the ATP parameters, I noticed that there are parameters for ATP
available on the Amber Parameter Database (here
<http://amber.manchester.ac.uk/>). However, the ATP parameters are from a
2003 publication, and were developed to be used with AMBER95 force field
(see the description here <http://amber.manchester.ac.uk/cof/phos_inf.html>
).

So, my question is: Are those parameters good for use with ff19SB? If not,
what would be the recommended route? Just create new parameters for ATP?

Thanks a lot! 
--
Gustavo Seabra.
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Received on Mon Mar 06 2023 - 10:00:02 PST
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