Re: [AMBER] S-adenosyl-L-methionine (SAM) ff parameters

From: Dr. Anselm Horn <>
Date: Thu, 18 Nov 2021 09:08:14 +0100


I doubt that you can simply 'convert' the Gromacs parameters into the
Amber world, since probably different force fields are used.

Maybe you could use the Gromacs parameterization and its description as
template in the sense that critical parameters are identified there. At
the end, however, it depends on your research aims which level of detail
you want to apply to the respective parameterization.



Bioinformatik | NHR.FAU
Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)

On 11/13/2021 05:53 AM, Venkatareddy Dadireddy wrote:
> Dear Amber Users,
> I need S-adenosyl-L-methionine parameters.
> I found one from a paper: "A consistent S-Adenosylmethionine force field improved by dynamic Hirshfeld-I atomic charges for biomolecular simulation". The authors have provided parameters
> in the form of *.itp (include topology) file to use with Gromacs. But I want to use with Amber package.
> How to extract the parameters to use with Amber. I want to prepare library (*.off) and frcmod files from
> *.itp (please find with attachment).
> Please guide me.
> Thank you,
> Venkat
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Received on Thu Nov 18 2021 - 00:30:03 PST
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