[gmx-users] Diferent Pressure Solvent

[Dr. Vitaly Chaban]

if you simulate adsorption of your molecule at 2 bar and then seal the
tube, then pressure inside tube will be 2 bar. in turn, you can
control pressure outside using the barostat.

though a difference between 1 bar and 2 bar in case of very spatially
small MD systems and therefore huge pressure fluctuations is probably
difficult to capture. maybe 1 bar and 100 bar will make more sense...


Dr. Vitaly V. Chaban


On Wed, May 28, 2014 at 6:20 PM, ANDRES ADOLFO ORTEGA GUERRERO
<andres.ortega at correounivalle.edu.co> wrote:
> I have this idea to try to "emulate" a chemical gradient,
>
> this is because i would like to see the diffusion of a molecule that it is
> caged in the SWCNT, an see if i can reproduce "a chemical gradient" in
> order to see a diffusion
> of the molecule,
>
> This idea is to try to model a chemical gradient confined in a SWCNT in
> order to get the diffusion of the molecule in an ion channel,
>
> I think the best way to do this maybe is to create a system, and be
> carefull this the position of ions
> --
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