[gmx-developers] Re: Force calculation

Chenyue Xing cxing at ucdavis.edu
Wed Oct 18 09:11:59 CEST 2006

Hi David,

Yes, as I'm using PBC, I can't imagine how a particle will have a
some-thousand value in coordinates. Because when the error occurs, the
particle has large value in all x, y and z.
It might be because of an unreasonable force generated in the previous step?
That is why I tried an update-freq = 1 but that doesn't help.
It could be my modification affects other parts weirdly so that 'fake'
values are generated.

As I have the 'max force=inf' problem in EM with my modification, I'm now
trying to solve that problem and maybe when I get more clues I can finally
track down my mistakes.

Thank you for your discussion and I hope I can provide more info soon so
that you might be able to give me more advices.

I appreciate your help!

On 10/17/06, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
> The neighborlist code works in 3D as well and particles that are close
> in z may still fall outside the neighborlist, unless you use an infinite
> one, which is not possible if you have PBC.
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