[gmx-users] Umbrella_pull_simulation

[Justin A. Lemkul]

shahid nayeem wrote:
> Thanks. But Does that mean that I should look in pullf.xvg of each 
> window and see whether the value is converged or not. If not then I 
> should extend the simulation. 

I've already made numerous suggestions.  The value in pullf.xvg is a consequence 
of the nature of the system.  Looking at the interactions between your proteins, 
the stability of those proteins, etc. is far more informative, like you would 
for any simulation (even those that do not make use of the pull code).

-Justin

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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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