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botching this up, but this is the conclusion I've withdrawn from reading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
--
==================================================
Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalem...@vt.edu | (540) 231-3129
http://www.biochem.vt.edu/people/faculty/JustinLemkul.html
==================================================
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a
mail to gmx-users-requ...@gromacs.org.
