AMBER Archive (2002)

Subject: Re: mm_pbsa and statistic program

From: David A. Case (case_at_scripps.edu)
Date: Thu Sep 26 2002 - 10:37:15 CDT

On Thu, Sep 26, 2002, Pascal Bonnet wrote:

> 2) Also, having the average energies and the STD of the complex (AB),
> ligand (B) and the receptor (A), is it possible to calculate the STD of
> the interaction [AB-(A+B)] ?

If you used independent trajectories for A, B and complex, then standard
propagation of error formulas can be used to generate an estimate of the STD
of distribution of [AB - (A+B)].

..good luck...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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