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Re: [ESPResSo] Help restarting NPT+Electrostatics
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From: |
Axel Arnold |
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Subject: |
Re: [ESPResSo] Help restarting NPT+Electrostatics |
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Date: |
Tue, 16 Feb 2010 18:46:00 +0100 |
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User-agent: |
KMail/1.10.3 (Linux/2.6.27.42-0.1-default; KDE/4.1.3; x86_64; ; ) |
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, Universität Stuttgart Email: address@hidden
Pfaffenwaldring 27
70569 Stuttgart, Germany