[gmx-users] Umbrella_pull_simulation

Justin A. Lemkul jalemkul at vt.edu
Tue Feb 28 15:14:40 CET 2012

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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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