Re: [AMBER] Does anyone here use a99SB-disp force field and how did you obtain it?

From: Casalini Tommaso <tommaso.casalini.chem.ethz.ch>
Date: Thu, 23 Jan 2020 15:05:43 +0000

Hi Homeo,


I obtained the force field files by simply writing to the first author of the paper (Dr. Robustelli).

Anyway, up to my knowledge, the force field is tested and validated only for Desmond Maestro; there is also a less tested GROMACS version, but it is not available for AMBER.


Hope this helps,

Tommaso

________________________________
Da: Anthony Cruz-Balberdy <anthonycruzpr.gmail.com>
Inviato: giovedý 23 gennaio 2020 13:56:36
A: AMBER Mailing List
Oggetto: Re: [AMBER] Does anyone here use a99SB-disp force field and how did you obtain it?

Hi Homeo,

Some times the changes that the author made to the force field are not
substantial and instead of providing a package with the force field they
provide a table with the changes that they made so you can make the changes
and generate the new force field.
This is the case here. Look in the SI for the table with the parameters
that were changed then make the changes to the base (a99SB-ILDN) force
field that they used.

Regards,

Anthony

On Thu, Jan 23, 2020 at 5:45 AM Homeo Morphism <homeo.morphizm.gmail.com>
wrote:

> a99SB-disp is a force field that is said to predict both folded and
> disordered protein states equally well. I refer anyone interested to this
> article: https://www.pnas.org/content/115/21/E4758
>
> But how does one obtain this force field?
>
> I went through the entire article looking for a link, but found none.
> Googling doesn't help either - all I get is similar questions asking where
> to get it at researchgate, etc.
>
> Thanks.
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Thu Jan 23 2020 - 07:30:02 PST
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