[gmx-users] a residue move in extremely large scale in MD

[Albert]

you have to submit 10X with different seed simulation to confirm your 
results. 10ns is not converged for some simulation, you should also 
extend it in nowadays timescale level.
Moreover, if you don't have biochemistry data to support your idea, 
nobody will believe your results.

good luck
Albert




On 08/08/2012 08:55 AM, Acoot Brett wrote:
> Dear Catch ya,
>   
> I have watched the trajectory of the simulation. Besdies, I got the PDb file for the whole 10 ns MD every 500 ps. Then I compared all the PDB files generated, and it confirms that 1 specific residues moves in an extremely large space.
>   
> Can you give me an explaination on it?
>   
> Cheers,
>   
> Acoot