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

2012-11-06 Thread Felipe Pineda, PhD
Hi, thanks to Justin for the pointer to the list archive I searched before with "net charge", but without getting useful results. For the sake of clarity, I am not referring to the "neutralizing plasma" or neutralizing background charge used implicitly with PME, but to an additional net-charg

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

2012-11-05 Thread Justin Lemkul
On 11/5/12 8:16 AM, Felipe Pineda, PhD wrote: 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" depe

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

2012-11-05 Thread Felipe Pineda, PhD
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 electros

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

2012-11-02 Thread XAvier Periole
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 enoug

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

2012-11-02 Thread Felipe Pineda, PhD
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)