[gmx-users] How do Charge Groups work?
X.Periole at rug.nl
Wed Jun 28 20:29:17 CEST 2006
> I had a system where I have no charges in it, but I do
>have Lennard-Jones non-bonded interactions. I've noticed
>that I get different values for the Lennard-jones
>interaction energy differs depending how I split the
>system up into charge groups (as the charge group concept
>is kinda abitrary in a system with no charges), this can
>not be right surely?
> As I understood it the charge groups were used to help
>compile the neighbour lists, but what I want is all the
>atoms within my cut-off radius to be in my pair-list (for
>that atom). Is there an option to ignore the charge
>groups? I find I get bigger Lennard-Jones interactions if
>I put my whole system into a charge group that if I split
>it up, but I need to split it up for my larger systems.
>Is there a way to increase the maximum number of charge
>groups? And is this a good idea?
You should check the manual for the option allowing a atom
base cutoff, I am not sure it actually exist.
A crude way to fix it would be to define each atom as a
seprate charge group.
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