Re: [ESPResSo] Non-isotropic NPT

[Tristan Bereau]

Hi Mikhail,

Yes you can! Though you can only do isotropic changes in the box (i.e. if the box is rescaled along the x and y coordinates *together* such that these will have the same pressure coupling, while z will be fixed). I don't know how documented this is in the user guide, but you can simply invoke:

> integrate set npt_isotropic $p_ext $piston_mass 1 1 0

> thermostat set npt_isotropic $temperature $gamma_0 $gamma_V

this will set a pressure $p_ext with piston mass $piston_mass and friction $gamma_V along the x and y coordinates ("1 1 0"). It will couple the barostat to a thermostat at temperature $temperature and friction $gamma_0. For more details on the algorithm, see A. Kolb and B. Dünweg, Journal of Chemical Physics 111, 4453 (1999).

Best,

Tristan

On Oct 25, 2010, at 5:12 , Mikhail Stukan wrote:

Dear all,

Could anyone give me a hint, please. Is it possible in the current
version of Espresso to perform a NPT simulation with one or two
dimensions of the box being fixed?

Many thanks in advance,
Mikhail

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