[gmx-users] Simulation of charged systems (2)

Felipe Pineda, PhD luis.pinedadecastro at lnu.se
Mon Nov 5 14:16:01 CET 2012

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,


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?

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