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Re: [ESPResSo] Help restarting NPT+Electrostatics


From: Axel Arnold
Subject: Re: [ESPResSo] Help restarting NPT+Electrostatics
Date: Tue, 16 Feb 2010 18:46:00 +0100
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On Tuesday 16 February 2010 17:51:49 Salvador Herrera Velarde wrote:
> Hi All,
>
> I trying to simulate a charged system with mbtools package using NPT +
> MMM2D method for electrostatics interactions.

Hmm, looks like no one bothered to put in a warning, but the NPT code in the 
first place does not work with the layered cell system, that MMM2D needs. That 
also explains why MMM2D complained about particles outside the assumed slab - 
NpT modifies the box length without informing the layered cell system. The NPT 
code is fairly unmaintained, and currently only works for uncharged systems or 
charged systems with isotropic NPT.

Axel

-- 
Dr. Axel Arnold Tel: +49 711 685 63593
ICP, Universit├Ąt Stuttgart      Email: address@hidden
Pfaffenwaldring 27
70569 Stuttgart, Germany




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