Re: [AMBER] Developing Parameters for Bad Atom Types

From: Carlos Simmerling <>
Date: Wed, 11 Aug 2021 19:03:29 -0400

I don't have good suggestions for parameter development for Au, but I would
have concerns over using GB for something like Au. MM-PBSA might be a
better option and has fewer empirical parameters to worry about.

On Mon, Aug 9, 2021 at 10:15 AM Matthew Guberman-Pfeffer <> wrote:

> Dear Amber Community,
> MM-GBSA is returning a “bad atom type” error because my system includes Au
> atoms— I’m looking at a protein-Au surface system, and previously, the
> below publication used the MM-GBSA approach to assess initial
> protein-surface docking poses (
> <
> I know how to add the parameters to the mdread2.f90 file and how to
> recompile the code afterwards. I just don’t know where I can find the
> appropriate parameters, or how I can compute them, for Au. I’d greatly
> appreciate any suggestions.
> Best,
> Matthew
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Received on Wed Aug 11 2021 - 16:30:03 PDT
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