[gmx-users] non-neutral system

[João Henriques]

Understood. Thank you Justin.

J

On Mon, Nov 6, 2017 at 1:11 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 11/6/17 7:06 AM, João Henriques wrote:
>
>> Hi Johannes,
>>
>> I just meant that from a purely theoretical point of view, it needs to be
>> neutral. This has to do with the convergence of the outer infinite series,
>> as the paper Micholas linked clearly states. I sincerely hope I'm not
>> botching this up, but this is the conclusion I've withdrawn from reading
>> the literature. Now, if the software implementation contains some tricks
>> to
>> account for this, that I'm not familiar with and will therefore leave that
>> discussion for someone else more acquainted with it.
>>
>
> For your reference, it's explained in dx.doi.org/10.1021/ct400626b
>
> All MD codes can do this when using PME, so it's not really a trick, just
> part of PME. It's not intuitive to most users, and not appropriate in many
> cases, hence the standard advice of "add counterions."
>
> -Justin
>
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