[gmx-users] Re: PBC for evaporation of droplets?

[Dr. Vitaly Chaban]

>
> I would like to ask you that using PBC for evaporation of droplets is necessary?
>
> Please note that the MD simulations are to be performed in vacuum.
>
> I checked the relevant references but in some of them PBC has been
> taken into account but in others not [for instance please see J.chem.
> phys. 125, 154508 (2006) and J. chem. phys. 134, 164309 (2011)].
>
> I would be grateful if you can tell me advantages and disadvantages of
> PBC in evaporation of droplets in the vacuum.
>
> Best  regards
> Rasoul
>

Dear Rasoul -

If you need to control pressure of the vapor phase, this implies PBC.

In all other cases, it is the same.

Read our papers on this topic.


Dr. Vitaly V. Chaban
MEMPHYS - Center for Biomembrane Physics
Department of Physics, Chemistry and Pharmacy
University of Southern Denmark
Campusvej 55, 5230 Odense M, Denmark