[gmx-users] the box lengths
ZHAO0139 at e.ntu.edu.sg
Mon Jun 14 15:59:40 CEST 2010
From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] on behalf of Justin A. Lemkul [jalemkul at vt.edu]
Sent: Monday, June 14, 2010 9:33 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] the box lengths
#ZHAO LINA# wrote:
> First time I meet this problem,
> ERROR: One of the box lengths is smaller than twice the cut-off length.
> Increase the box size or decrease rlist.
> I just followed the advice increase the box size, I tried twice in the
> editconf about the box size, actually this box is really large enough
> for the testing consideration, but still has the same problem.
Well, what are your box vectors? If they are < 2 nm, you will get this error
because of the minimum image convention.
system size : 4.581 2.380 2.715 (nm)
diameter : 4.889 (nm)
center : -0.012 0.003 -0.904 (nm)
box vectors : 0.000 0.000 0.000 (nm)
box angles : 0.00 0.00 0.00 (degrees)
box volume : 0.00 (nm^3)
shift : 9.678 9.664 5.461 (nm)
new center : 9.667 9.667 4.557 (nm)
new box vectors : 12.889 12.889 12.889 (nm)
new box angles : 60.00 60.00 90.00 (degrees)
new box volume :1514.05 (nm^3)
This one I set was really large, but still showed that problems.
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