Re: quartz slab / pairInteractionSelf / Bad global exclusion count!

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Sun Mar 16 2008 - 09:06:25 CDT

Hi Arturas,
could you post your config file for use with pair interactions? Do you
have periodic boundary conditions on for this calculation? If all else
fails, just for the pairInteraction calculation you could set the margin
to the length of the longest pseudo-bond in your system.
Best,
Peter

Arturas Ziemys wrote:
> Hi,
>
> I do pair interaction calculations on my DCD file. Virtually on quartz
> slab, which is patched to mimic infinite layer. If I do pair
> interaction, which involves just non-bonded interaction (say, quartz -
> water) it is fine.
>
> But when I do calculation of just a quartz slab (pairInteactionSelf
> on), it gives me "FATAL ERROR: Bad global exclusion count!". I used
> reference to check for a error, used option "splitPatch position" but
> without success. Have no more ideas what to do.
>
> How to work around that ?
>
> Best,
> Arturas

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