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Re: [ESPResSo] ELC Method

From: Axel Arnold
Subject: Re: [ESPResSo] ELC Method
Date: Thu, 8 Oct 2009 09:53:37 +0200
User-agent: KMail/1.9.4

Am Mittwoch, 7. Oktober 2009 23:33 schrieb Salvador Herrera Velarde:
> Hi,
>  I am trying to run some simulations using the ELC method =>  inter coulomb
> elc 1e-4 5 but I got the next message:
> expect: inter coulomb <bjerrum>
> while executing
> "inter coulomb elc 1e-4 5 "
> Then I tried with:  => inter coulomb 1.55 elc 1e-4 5
> But again, I got a message:
> do not know coulomb method "elc": coulomb switched off
>     while executing
> "inter coulomb 1.55 elc 1e-4 5 "
> My script works fine with P3M and MMM2D methods, but I don't know why it is
> no working for elc. Am I defining in the wrong way the elc method?
> Should I set up both the P3M and elc method for the same script
> (simulation) ?

Yes, you first need to switch on P3M as usual, and then the ELC extension, so

inter coulomb 1.0 p3m ..............
inter coulomb elc ............


Dr. Axel Arnold 
Fraunhofer SCAI
Schloss Birlinghoven, 53754 Sankt Augustin, Germany
Tel: +49 2241 14 2575

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