Re: [AMBER] Simulating a protein with nmr structure

From: Carlos Simmerling <carlos.simmerling.gmail.com>
Date: Wed, 10 Mar 2010 06:37:25 -0500

my opinion is that you should simulate more than 1 (for example, choose 2
and simulate both), and your conclusions should be the same from both
simulations. if the conclusions depend on which model is chosen, this
represents uncertainty.

On Wed, Mar 10, 2010 at 4:50 AM, nicholus bhattacharjee <
nicholusbhattacharjee.gmail.com> wrote:

> Dear community,
> I want to simulate a protein whose structure is
> elucidated with NMR. As we know there are number of models in the NMR
> structure PDB file, I am confused which one to chose. Please help.
>
> --
> Nicholus Bhattacharjee
> PhD Scholar
> Department of Chemistry
> University of Delhi
> Delhi-110007 (INDIA)
> Phone: 9873098743(M)
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>
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Received on Wed Mar 10 2010 - 04:00:05 PST
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