[gmx-users] Npt equilibration of the membrane-mimicking CCl4 layer

[James Starlight]

Justin,

2012/2/6 Justin A. Lemkul <jalemkul at vt.edu>

>
>  Some simple calculations using the desired density and the box dimensions
> (to get the volume) will tell you exactly how many molecules you need.  If
> you only "suppose" you've got a reasonable number, there are better ways to
> be sure ;)
>
>
In accordance to my calculations I need in ~ 1000 CCl4 to obtain 1.600
g/cm^-3 density with my box dimensins

By the way way I try to define such system by

genbox -ci ccl4.gro -nmol 1000 -box 8.6 6.5 3 -o ccl4_box.gro

I've obtain memory error :(


Is there any other way to define such system with the desired size and
n_mollecules with the less computation demands?


James
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