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 - 13:00:03 PDT
