On Tue, Dec 18, 2012, Shenglong Wang wrote:
>
> Is there a easy way to disable Coulomb interactions between two groups
> of atoms with periodic boundary conditions in the primary cell? I'll try
> to use other kind of electrostatic interaction form for these two group
> of atoms in the primary cell, Coulomb interactions will still be applied
> between these atoms in different cells.
Sounds "easy": keep the code as is, then introduce new code to
subtract the Coulomb parts you don't want (within the primary cell) and add
back in the modified interaction that you do want. You'll probably have to be
careful not to allow molecules to wrap.
...dac
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Received on Tue Dec 18 2012 - 11:30:03 PST
