Re: [AMBER] Problem with charges - Unable to recover LYS charges from AmberFF

From: Nicolas Cheron <>
Date: Mon, 16 Oct 2017 09:50:46 +0200

Hi David,

Thank you for your answer, I will have a look at R.E.D. Since you said that
the original charges are tricky to reproduce, is there any plan to develop
a new full set of charges for AmberFF with more up-to-date procedures? Or
does this would mean redevelop all the other parameters and would be way
too much work?



2017-10-11 14:38 GMT+02:00 David A Case <>:

> On Wed, Oct 11, 2017, Nicolas Cheron wrote:
> >
> > I am facing some problems relating charges derivation. I want to create a
> > force field for a modified aminoacid. Before doing so, I tried to
> recompute
> > the charges for lysine to see if I can recover the ones from the Amber
> > force fields, and not only I can't but I obtain different results
> depending
> > on the followed path.
> This is exactly the situation that R.E.D. originally addresssed: it is
> actually very tricky to exactly reproduce the steps that were done in the
> early 1990's to get the Cornell et al. charges., and (as I remember) it
> took
> Francois something like a year to work through everything.
> Visit They
> have
> a database of resp charges that might even include what you are looking
> for.
> Even if they don't, many people find this server to be the optimal place to
> get force field charges for the traditional Amber force fields.
> ....dac
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Received on Mon Oct 16 2017 - 01:00:02 PDT
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