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
http://upjv.q4md-forcefieldtools.org/REDServer-Development/. 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 Wed Oct 11 2017 - 06:00:05 PDT
