Hi again!
many thanks to Xavier for his response, the only one I got so far ... I
had the same impression, but I'm seeking for theoretically/technically
more funded statements. My impression is also that there are different
kind of "equations" depending of the treatment of long-range
electrostatic interactions.
My concrete question is now: are net charge corrections to the Ewald
potential implemented in Gromacs?
Thank you and kind regards,
Felipe
On 11/02/2012 10:54 AM, XAvier Periole wrote:
From what I remember from my earlier impressions ... the equations
are not correct when the system is not neutral. In your case the
charge is significantly high ...
On Nov 2, 2012, at 9:36 AM, Felipe Pineda, PhD wrote:
Hi,
I recently sent a query, but it was probably not appealing enough to
get some feedback. So I try again with a shorter one:
Is there any theoretical or technical objection against running an
NPgammaT simulation on a charged (total charge = -36) membrane model
(hydrated bipolar monolayer) using PME?
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
