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Re: [ESPResSo] Thanks for your help, one more question for the weekend


From: Olaf Lenz
Subject: Re: [ESPResSo] Thanks for your help, one more question for the weekend
Date: Fri, 28 Sep 2007 18:54:49 +0200
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Hi!

address@hidden wrote:
ยด That's the reason why Parrinello & Rahman invented their
> constant-pressure scheme - and that's what you would have
> to employ as well.
> 
> Such constant-pressure schemes should be explained in
> pretty much every standard textbook - I believe Frenkel&Smit
> have a chapter on this.

And ESPResSo implements a constant pressure ensemble (called
NpT-ensemble), which can be activated using the commands:

integrate set npt_isotropic $p_ext $piston_mass
#-cubic_box
thermostat set npt_isotropic $temperature $gamma_0 $gamma_v

Don't forget to also use a normal thermostat, as the npt thermostat only
changes the box volume.

An example script can be found in

        testsuite/npt.tcl

Best regards

        Olaf
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