Dear David,
Thanks a lot for the idea. I have another question, if I just simply substrate Coulomb interactions, how to deal with the cutoff issue? For Ewald sum or PME, there is cutoff for the short range interactions in the real space, how to match this cutoff with the one for Coulomb interactions between these two groups of atoms?
Best,
Shenglong
On Dec 18, 2012, at 2:13 PM, David A Case <case.biomaps.rutgers.edu> wrote:
> 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 - 11:30:04 PST
