[gmx-users] criterion of the convergence of the simulation

Thomas Evangelidis tevang3 at gmail.com
Mon Oct 29 12:02:06 CET 2012

What do you mean by "convergence"? The point at which the molecule finishes
adapting to the system conditions and starts exploring the energy
landscape? The point at which it has explored the whole conformational
space? Or something else?

On 29 October 2012 10:44, Atila Petrosian <atila.petrosian at gmail.com> wrote:

> Dear all
> I want to know what is criterion of the convergence of the simulation in
> the gromacs.
> Any help will highly appreciated.
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Thomas Evangelidis

PhD student
University of Athens
Faculty of Pharmacy
Department of Pharmaceutical Chemistry
157 71 Athens

email: tevang at pharm.uoa.gr

          tevang3 at gmail.com

website: https://sites.google.com/site/thomasevangelidishomepage/

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