Hi Henry,
Yes it is included and documented in the upcoming AMBER 14 - both CPU and
GPU.
All the best
Ross
On 3/11/14, 12:57 PM, "psu4.uic.edu" <psu4.uic.edu> wrote:
>Dear Amber community,
>
> After reading the scale MD article (Sinko, W., Miao, Y., de Oliveira,
>C. A. F. & McCammon, J. A. Population Based Reweighting of Scaled
>Molecular
>Dynamics. J Phys Chem B (2013).), we found the scale MD might be a quite
>interesting approach to enhance the sampling while recover an accurate and
>statistically sound canonical ensemble. In the paper, the authors state
>that the scale MD will be available in Amber 12. However, it doesn't
>look
>like it has been incorporated in Amber 12. Wonder if we might be wrong?
> Or it will be included in Amber 14? Thanks.
>
> Cheers,
> Henry
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Received on Tue Mar 11 2014 - 13:30:02 PDT
