[gmx-users] best interval for saving configurations ?

[Tsjerk Wassenaar]

It also strongly depends on what analysis you try to do. For
autocorrelation you should sample frequently enough, for other
configurational analysis, you don't need so many points, for
covariance analysis you should aim for a number of frames three times
the number of atoms you want to analyze.

Cheers,

Tsjerk

On Mon, Feb 8, 2010 at 11:07 AM, Baofu Qiao <qiaobf at gmail.com> wrote:
> Hi,
>
> it depends. Firstly how strong are the configurations related over time.
> Then the maximum of your harddisk. Generally it is in the order of
> magnitude of ps.
>
> shahab shariati wrote:
>> Hi all
>>
>>
>>
>> What is the best interval for saving configurations in full md step?  (every
>> what ps?)
>>
>>
>
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-- 
Tsjerk A. Wassenaar, Ph.D.

Computational Chemist
Medicinal Chemist
Neuropharmacologist