[gmx-users] convergence of PMF

Justin Lemkul jalemkul at vt.edu
Thu Nov 16 14:04:16 CET 2017

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 A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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