[gmx-users] convergence of PMF

[Justin Lemkul]

On 11/16/17 3:34 AM, abhisek Mondal wrote:
> Hi,
>
>      I have derived a PMF (protein-ligand) using umbrella sampling method.
> But how can I comment if the obtained PMF has converged well ? What are the
> ways to check the convergence of a PMF ?

How would you check convergence of any quantity? You have to determine 
if the result is changing over time, and if it is invariant (within the 
context of available statistics), then the quantity is converged.

-Justin

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Justin A. Lemkul, Ph.D.
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Virginia Tech Department of Biochemistry

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