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Re: [ESPResSo] Thanks for your help, one more question for the weekend
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From: |
Olaf Lenz |
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Subject: |
Re: [ESPResSo] Thanks for your help, one more question for the weekend |
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Date: |
Fri, 28 Sep 2007 18:54:49 +0200 |
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User-agent: |
Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.8.1.1) Gecko/20061214 SUSE/1.99.1-38.1 Thunderbird/2.0b1 Mnenhy/0.7.4.0 |
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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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