AMBER Archive (2002)

Subject: Re: building general solvent boxes with leap

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On Thu, Jul 18, 2002, Xavier Deupi wrote:

> ...
> I've read that WATBOX216 was equilibrated through Monte-Carlo
> simulations, but does anybody know why it contains 216 molecules,
> and not 125, or 343 or 512? I mean, any idea about the importance
> of the size of this model box?
> ...

I believe it has something to do with a couple of thousand particles
being kind of a reasonable lower limit for the water thermodynamic
properties of interest to be well reproduced, and, of course, it is
practical to have a cubic (6^3) number.

Elsa
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                   «O acaso é o pseudónimo que Deus
                    utiliza quando não quer assinar»

                                Antonio Lobo Antunes
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Elsa Fernanda de Sousa Henriques e-mail: eshenriq_at_fc.up.pt
Departamento de Quimica phone: +351-22-6082827
Faculdade de Ciencias, Universidade do Porto fax: +351-22-6082959
Rua do Campo Alegre, 687
4169-007 PORTO PT

• Next message: Nikolai Smolin: "about solvateOct"
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