[gmx-users] convergence of PMF
jalemkul at vt.edu
Thu Nov 16 14:04:16 CET 2017
On 11/16/17 3:34 AM, abhisek Mondal wrote:
> 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.
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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