[AMBER] reweighting scheme

From: Thakur, Abhishek <axt651.miami.edu>
Date: Mon, 8 Aug 2016 19:02:00 +0000

Hi everyone

I was going through the tutorial for reweighing aMD

Then I came across a point on tutorial

The current reweighting scheme using cumulant expansion to the 2nd order is limited to aMD simulations of small systems, e.g., proteins with 10 - 40 residues. For larger proteins with more than 100 residues, the energetic noise would be too high for accurate reweighting. Further research has been focused on reducing such energetic noise in simulation of large proteins.

As my protein is having around 400 residue then which scheme I should use for reweighing it.

Thanking you,

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Received on Mon Aug 08 2016 - 12:30:02 PDT
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