Thanks Ross and David - Bests, Karl
On Thu, Apr 5, 2018 at 10:18 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
> Hi Karl,
>
> I actually added this functionality to Sander and PMEMD for the AMBER 11
> release which was ca. April 2010. The primary motivation was to provide a
> faithful representation of the Glycam force field when used with GAFF or
> one of the ffXX protein/dna/rna force fields. It was added explicitly to
> Glycam06g.dat as part of AmberTools 1.5 that I believe was released as an
> update to Amber 11 in April 2011.
>
> Hope that helps.
>
> All the best
> Ross
>
> > On Apr 4, 2018, at 16:37, David Cerutti <dscerutti.gmail.com> wrote:
> >
> > That sounds about right--the inclusion of specific 1:4 scaling factors
> was
> > a necessity for GLYCAM, which wants to use 1.000 in most cases. I added
> > the ability to tune the factors to mdgx about that same time, but I don't
> > think I got much mileage out of that extra term in force field fitting.
> >
> > On Wed, Apr 4, 2018 at 9:28 AM, Karl Kirschner <k.n.kirschner.gmail.com>
> > wrote:
> >
> >> Hi all
> >>
> >> I have a historical question - when (or what version) of
> Amber/AmberTools
> >> enabled the use of 1-4 scaling factors for specific torsion parameters
> >> within the force-field dat files (i.e. in the torsion right-hand-side
> >> comment section)? For example, Glycam06 and Lipid14 now uses that. I
> think
> >> I narrowed it down to AmberTools 13 (ca 2012?), but I wanted to verify
> >> that.
> >>
> >> Thanks,
> >> Karl
> >>
> >> Karl. N. Kirschner, Ph.D.
> >> International Chair
> >> University of Applied Sciences Bonn-Rhein-Sieg
> >> Grantham-Allee 20, 54757 Sankt Augustin, Germany
> >> Twitter: .k_n_kirschner <https://twitter.com/k_n_kirschner>
>
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Received on Fri Apr 06 2018 - 00:00:02 PDT
