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?
Many tanks in advance for your input.
Best,
Felipe
+-----------------------------------+
| Luis Felipe Pineda De Castro, PhD |
| Computational Chemist - Postdoc |
| Linnaeus University |
| SE-391 82 Kalmar |
| Sweden - Sverige |
+-----------------------------------+
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