Re: [ESPResSo] NPT parameter problem

[Jacob Kirkensgaard]

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.

Best,
Jacob


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
>
> Xinghua
>
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