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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>>
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Received on Thu Apr 05 2018 - 13:30:03 PDT
