Justin, 2012/2/6 Justin A. Lemkul <jalem...@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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