[gmx-users] umbrella sampling convergence

chris.neale at utoronto.ca chris.neale at utoronto.ca
Tue Nov 1 14:05:05 CET 2011

The criteria are the same for any type of simulation. Generally, you  
must show that, as far as you can tell, the values that you derive are  
not going to change if you run the simulation a lot longer. Different  
quantities converge at different rates, so ideally you should check  
them all independently. In practice, people tend to pick one that they  
think will converge the most slowly and analyze the convergence of  
that. This could be your PMF.

If it's not converged then you can either run longer or figure out  
what is relaxing slowly and include that degree of freedom in your  
reaction coordinate.


-- original message --

What is the criteria for umbrella sampling convergence. If I am right, the
pulling force and COM distance should be converged. I do not see force or
COM distance convergence after 10ns of simulation.


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