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

James Starlight jmsstarlight at gmail.com
Fri Feb 10 12:08:32 CET 2012


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?

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120210/f4e3d88f/attachment.html>

More information about the gromacs.org_gmx-users mailing list