Re: spontaneous system explosion after 2 ns of normal run

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Thu Oct 15 2009 - 10:01:00 CDT

roman,

> In other runs with exactly the same system but 10 times smaller
> electric field 4.4 ns of simulations are as expected.
>
> Should it explode when 10 ns is reached? Has anyone observed system
> explosion _after_ the system is minimized and partially equilibrated?

please consider that you are using a pretty aggressive time step
and that increasing the external field will add a constant term to
the forces on charged atoms. it could just be that your integration
has become unstable.

independent of that, have you checked how much of a center of mass
drift you get?

cheers,
    axel.

>
> --
> Roman Petrenko
> Physics Department
> University of Cincinnati
>
>

-- 
Dr. Axel Kohlmeyer    akohlmey_at_gmail.com
Institute for Computational Molecular Science
College of Science and Technology
Temple University, Philadelphia PA, USA.

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