[gmx-users] Surface tension Coupling

[Andre Farias de Moura]

hi hector,

On Wed, 19 Jan 2005, Hector Mtz-Seara wrote:

> For now just one more little thing. I know that the surface tension as
> well as the presure is calculated from the virial. And I knows that it
> can change quite a lot in single precision of gromacs due acumulation of
> errors. You belive is necesary to run all the simulations of the
> monolayers with double precision in order to obtain an impovement in the
> mesure of the surface tension or is just a way of loosing cpu time?.

I've never used double precision and I don't think that it was ever
necessary, the structural and dynamical results I've got for monolayers
and micelles are in good agreement with experimental evidences.

best regards,

andre'

/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/

    Dr. Andre' Farias de Moura

/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/

  Laboratorio de Quimica Teorica
Universidade Federal de Sao Carlos
     Sao Carlos - SP - Brasil

/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/

        Endereco Atual

    Grupo de Quimica Quantica
Instituto de Quimica de Sao Carlos
    Universidade de Sao Paulo
    Sao Carlos - SP - Brasil
    Telefone: 55-16-3373-8055

/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/

> --------------------------------------------------------------------------------------------
>
> Hector Martinez-Seara Monne
>
> Universidad de Barcelona
>
> Dept. Quimica Fisica
>
> <hseara at netscape.net>
> --------------------------------------------------------------------------------------------
>
>
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