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Re: [ESPResSo] NPT parameter problem

From: Jacob Kirkensgaard
Subject: Re: [ESPResSo] NPT parameter problem
Date: Tue, 16 Jun 2009 16:29:54 +0200

hi Xinghua

Yes, it means that in this case the box size is only altered in the x and y directions, not z. If you want the whole box to scale set it to 1 1 1.


On Jun 16, 2009, at 4:12 PM, Xinghua Shi wrote:

Hi folks,

In the input file ~package/mbtools/scripts/main.tcl, the parameter for
NPT is something like

  integrate set npt_isotropic $p_ext $piston_mass 1 1 0

Just curious about the extra parameters "1 1 0", which not exist in
the manual, so couldn't understand the meaning. Is it used to adjust
the box size?

Best regards


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