[gmx-users] NVE dynamics

[Bing Kim]

Thanks, Anton.

That was very helpful explanation.

Take Cares,

Bing


>From: Anton Feenstra <feenstra at chem.vu.nl>
>Reply-To: gmx-users at gromacs.org
>To: gmx-users at gromacs.org
>Subject: Re: [gmx-users] NVE dynamics
>Date: Wed, 10 Dec 2003 17:16:23 +0100
>
>Bing Kim wrote:
>
> > Hi all.
> >
> > I might have a stupid question.
> > If I run NVE dynamics with single cpu version and parallel version of
> > gromacs, should I see the same result?
>
>Yes, but not identical. Due to differences in roundoff errors, small
>changes will accumulate, but either simulation (and trajectory and
>energies) will be equally correct. The same is reasoning is valid for
>simulations on different type of hardware, or compiled with different
>compilers, compiler versions, or compiler optimizations.
>
>
>--
>Groetjes,
>
>Anton
>  _____________ _______________________________________________________
>|             |                                                       |
>|  _   _  ___,| K. Anton Feenstra                                     |
>| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
>|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
>| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
>|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
>|             | "If You See Me Getting High, Knock Me Down"           |
>|             | (Red Hot Chili Peppers)                               |
>|_____________|_______________________________________________________|
>
>
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